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| CAS No.: | 21007-21-6 |
|---|---|
| Name: | deuterohemin |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C30H28ClFeN4O4 |
| Molecular Weight: | 599.877 |
| Synonyms: | Ferrate(2-),chloro[3,7,12,17-tetramethyl-21H,- 23H-porphine-2,18-dipropanoato(4-)-kN21,- kN22,kN23,kN24]-,dihydrogen,(SP-5-13)-;Deuterohemin; |
| Boiling Point: | 1119 °C at 760 mmHg |
| Flash Point: | 630.5 °C |
| PSA: | 133.66000 |
| LogP: | 0.60060 |
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- Total:11 Page 1 of 1 1
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Specification
This chemical is called Deuteroferriheme, and its systematic name is Iron(3+) dihydrogen chloride 3,3'-(3,7,12,17-tetramethylporphine-21,24-diide-2,18-diyl)dipropanoate. With the molecular formula of C30H28ClFeN4O4, its molecular weight is 599.87. The CAS registry number of the chemical is 21007-21-6.
Other characteristics of Deuteroferriheme can be summarised as followings: (1)ACD/LogP: 5.97; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 8; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 131.96 Å2; (7)Flash Point: 630.5 °C; (8)Enthalpy of Vaporization: 172.49 kJ/mol; (9)Boiling Point: 1119 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
1.SMILES: [H+].[H+].[Fe+3].[Cl-].[O-]C(=O)CCc1c(c5[n-]c1cc2[n-]c(c(c2CCC([O-])=O)C)cc\3nc(/C(=C/3)C)cc\4nc(/C(=C/4)C)c5)C
2.InChI: InChI=1/C30H30N4O4.ClH.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);1H;/q;;+3/p-3/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;
3.InChIKey: MITFTGOXJCCKJD-NITVGGSXBN
4.Std. InChI: InChI=1S/C30H30N4O4.ClH.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);1H;/q;;+3/p-3/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;
5.Std. InChIKey: MITFTGOXJCCKJD-YEGLKJMZSA-K