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20495-14-1

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Basic Information
CAS No.: 20495-14-1
Name: 9-Helicene
Article Data: 7
Molecular Structure:
Molecular Structure of 20495-14-1 (9-Helicene)
Formula: C38H22
Molecular Weight: 478.5813
Synonyms: Diphenanthro[3,4-c:4,3-g]phenanthrene;[9]helicene;Diphenanthro[3,4-c:4',3'-g]phenanthrene;Nonahelicene;
Density: 1.32 g/cm3
PSA: 0.00000
LogP: 10.91220
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Specification

The (9)-Helicene, with the CAS registry number of 20495-14-1, is also known as 9-Helicene. This chemical's molecular formula is C38H22 and molecular weight is 478.5813. What's more, its systematic name is called Nonahelicene.

Physical properties about (9)-Helicene are: (1)ACD/LogP: 12.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 12.06; (4)ACD/LogD (pH 7.4): 12.06; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.903; (14)Molar Refractivity: 168.99 cm3; (15)Molar Volume: 362.3 cm3; (16)Surface Tension: 67.3 dyne/cm; (17)Density: 1.32 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: c8cc2ccc1c(cccc1)c2c9c7c6c5c4c3ccccc3ccc4ccc5ccc6ccc7ccc89
(2) InChI: InChI=1/C38H22/c1-3-7-31-23(5-1)9-11-25-13-15-27-17-19-29-21-22-30-20-18-28-16-14-26-12-10-24-6-2-4-8-32(24)34(26)36(28)38(30)37(29)35(27)33(25)31/h1-22H
(3) InChIKey: LKCSSGNXXHZCJW-UHFFFAOYAC