6,12-bis(4-tert-butylphenyl)-2-chlorochrysene

C38H35Cl — CID 58501264

IUPAC6,12-bis(4-tert-butylphenyl)-2-chlorochrysene
SMILESCC(C)(C)c1ccc(-c2cc3c4ccc(Cl)cc4c(-c4ccc(C(C)(C)C)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C38H35Cl/c1-37(2,3)26-15-11-24(12-16-26)32-22-36-31-20-19-28(39)21-34(31)33(23-35(36)30-10-8-7-9-29(30)32)25-13-17-27(18-14-25)38(4,5)6/h7-23H,1-6H3
InChIKeyGKQQEJVSUVEARI-UHFFFAOYSA-N
MW527.15 g/mol
LogP11.73
Rot. Bonds2

About 6,12-bis(4-tert-butylphenyl)-2-chlorochrysene

6,12-bis(4-tert-butylphenyl)-2-chlorochrysene (PubChem CID 58501264) has the molecular formula C38H35Cl and a molecular weight of 527.15 g/mol. Its IUPAC name is 6,12-bis(4-tert-butylphenyl)-2-chlorochrysene.

Molecular Properties

Compound Name6,12-bis(4-tert-butylphenyl)-2-chlorochrysene
PubChem CID58501264
Molecular FormulaC38H35Cl
Molecular Weight527.15 g/mol
Exact Mass526.24
IUPAC Name6,12-bis(4-tert-butylphenyl)-2-chlorochrysene
SMILESCC(C)(C)c1ccc(-c2cc3c4ccc(Cl)cc4c(-c4ccc(C(C)(C)C)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C38H35Cl/c1-37(2,3)26-15-11-24(12-16-26)32-22-36-31-20-19-28(39)21-34(31)33(23-35(36)30-10-8-7-9-29(30)32)25-13-17-27(18-14-25)38(4,5)6/h7-23H,1-6H3
InChIKeyGKQQEJVSUVEARI-UHFFFAOYSA-N
XLogP11.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.15
LogP ≤ 511.73
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

2-chloro-6,12-diphenylchrysene
CID 58501171
3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene
CID 58501237
2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene
CID 58501303
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
CID 59413670
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
7-chloro-1,2-dimethyl-4-phenylnaphthalene
CID 102481618
6-chloro-2-methyl-4-phenylnaphthalen-1-ol
CID 11054690
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
1-N-(4-tert-butylphenyl)-1-N-[2-(4-tert-butylphenyl)phenyl]-3-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592882
3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene
CID 142739231
3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176593071

Frequently Asked Questions

What is the IUPAC name of 6,12-bis(4-tert-butylphenyl)-2-chlorochrysene?
The IUPAC name of 6,12-bis(4-tert-butylphenyl)-2-chlorochrysene (CID 58501264) is 6,12-bis(4-tert-butylphenyl)-2-chlorochrysene.
What is the SMILES notation for 6,12-bis(4-tert-butylphenyl)-2-chlorochrysene?
The canonical SMILES for 6,12-bis(4-tert-butylphenyl)-2-chlorochrysene is CC(C)(C)c1ccc(-c2cc3c4ccc(Cl)cc4c(-c4ccc(C(C)(C)C)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 6,12-bis(4-tert-butylphenyl)-2-chlorochrysene?
The InChIKey is GKQQEJVSUVEARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35Cl/c1-37(2,3)26-15-11-24(12-16-26)32-22-36-31-20-19-28(39)21-34(31)33(23-35(36)30-10-8-7-9-29(30)32)25-13-17-27(18-14-25)38(4,5)6/h7-23H,1-6H3.
What are the key properties of 6,12-bis(4-tert-butylphenyl)-2-chlorochrysene?
6,12-bis(4-tert-butylphenyl)-2-chlorochrysene has a molecular weight of 527.15 g/mol, XLogP of 11.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis(4-tert-butylphenyl)-2-chlorochrysene is sourced from PubChem (CID 58501264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).