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201024-57-9

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Basic Information
CAS No.: 201024-57-9
Name: IR-813 PERCHLORATE
Molecular Structure:
Molecular Structure of 201024-57-9 (IR-813 PERCHLORATE)
Formula: C40H40ClN2.ClO4
Molecular Weight: 683.66
Synonyms: IR-813 perchlorate,2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo[e]-indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,1,3-trimethyl-1H-benzo[e]indolium perchlorate; 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2h-benzo[e]-indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,1,3-trimethyl-1h-benzo[e]indolium perchlorate;
Melting Point: 238-242 °C(lit.)
Safety: 22-24/25
PSA: 80.52000
LogP: 9.55480
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    IR-813 perchlorate

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Specification

The CAS register number of IR-813 perchlorate is 201024-57-9. It also can be called as 2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo[e]indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,1,3-trimethyl-1H-benzo[e]indolium perchlorate and the systematic name about this chemical is 2-(2-{2-chloro-3-[2-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-1,1,3-trimethyl-1H-benzo[e]indolium perchlorate. When you are using it, please do not breathe dust and avoid contact with skin and eyes.

Physical properties about IR-813 perchlorate are: (1)#H bond acceptors: 2; (2)#Freely Rotating Bonds: 3; (3)Polar Surface Area: 6.25Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]Cl(=O)(=O)=O.Cl\C4=C(/C=C\C3=[N+](\c2ccc1c(cccc1)c2C3(C)C)C)CCCC4=CC=C7N(c6ccc5ccccc5c6C7(C)C)C
(2)InChI: InChI=1/C40H40ClN2.ClHO4/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;2-1(3,4)5/h7-10,12-13,16-25H,11,14-15H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
(3)InChIKey: QUUNBGLRLXAGFO-REWHXWOFAE
(4)Std. InChI: InChI=1S/C40H40ClN2.ClHO4/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;2-1(3,4)5/h7-10,12-13,16-25H,11,14-15H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
(5)Std. InChIKey: QUUNBGLRLXAGFO-UHFFFAOYSA-M