2-chloro-6,12-diphenylchrysene

C30H19Cl — CID 58501171

IUPAC2-chloro-6,12-diphenylchrysene
SMILESClc1ccc2c(c1)c(-c1ccccc1)cc1c3ccccc3c(-c3ccccc3)cc21
InChIInChI=1S/C30H19Cl/c31-22-15-16-25-28(17-22)27(21-11-5-2-6-12-21)19-29-24-14-8-7-13-23(24)26(18-30(25)29)20-9-3-1-4-10-20/h1-19H
InChIKeyHIYFBHNVHOJHGU-UHFFFAOYSA-N
MW414.94 g/mol
LogP9.13
Rot. Bonds2

About 2-chloro-6,12-diphenylchrysene

2-chloro-6,12-diphenylchrysene (PubChem CID 58501171) has the molecular formula C30H19Cl and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-chloro-6,12-diphenylchrysene.

Molecular Properties

Compound Name2-chloro-6,12-diphenylchrysene
PubChem CID58501171
Molecular FormulaC30H19Cl
Molecular Weight414.94 g/mol
Exact Mass414.12
IUPAC Name2-chloro-6,12-diphenylchrysene
SMILESClc1ccc2c(c1)c(-c1ccccc1)cc1c3ccccc3c(-c3ccccc3)cc21
InChIInChI=1S/C30H19Cl/c31-22-15-16-25-28(17-22)27(21-11-5-2-6-12-21)19-29-24-14-8-7-13-23(24)26(18-30(25)29)20-9-3-1-4-10-20/h1-19H
InChIKeyHIYFBHNVHOJHGU-UHFFFAOYSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6,12-bis(4-tert-butylphenyl)-2-chlorochrysene
CID 58501264
7-chloro-1,2-dimethyl-4-phenylnaphthalene
CID 102481618
6-chloro-2-methyl-4-phenylnaphthalen-1-ol
CID 11054690
2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501319
3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene
CID 58501237
6-chloro-2-methyl-4-phenylisoquinolin-1-one
CID 139653195
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184
1-(6-chloronaphthalen-2-yl)-4-phenylnaphthalene
CID 164745827
7,16,23-triphenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
CID 123235344
6-chloro-2-methyl-4-phenylquinolin-1-ium
CID 4742936
4-chloro-2-fluoro-1-phenylbenzene
CID 18364130
9-bromo-2-chloro-10-phenylanthracene
CID 90194805

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,12-diphenylchrysene?
The IUPAC name of 2-chloro-6,12-diphenylchrysene (CID 58501171) is 2-chloro-6,12-diphenylchrysene.
What is the SMILES notation for 2-chloro-6,12-diphenylchrysene?
The canonical SMILES for 2-chloro-6,12-diphenylchrysene is Clc1ccc2c(c1)c(-c1ccccc1)cc1c3ccccc3c(-c3ccccc3)cc21.
What is the InChIKey of 2-chloro-6,12-diphenylchrysene?
The InChIKey is HIYFBHNVHOJHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl/c31-22-15-16-25-28(17-22)27(21-11-5-2-6-12-21)19-29-24-14-8-7-13-23(24)26(18-30(25)29)20-9-3-1-4-10-20/h1-19H.
What are the key properties of 2-chloro-6,12-diphenylchrysene?
2-chloro-6,12-diphenylchrysene has a molecular weight of 414.94 g/mol, XLogP of 9.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,12-diphenylchrysene is sourced from PubChem (CID 58501171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).