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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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).