9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole

C42H31N — CID 89194693

IUPAC9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole
SMILESCC1=CC=C(c2cc(-n3c4ccccc4c4ccccc43)c3ccc4c(-c5ccc(C)cc5)ccc5ccc2c3c54)CC1
InChIInChI=1S/C42H31N/c1-26-11-15-28(16-12-26)31-21-19-30-20-22-35-37(29-17-13-27(2)14-18-29)25-40(36-24-23-34(31)41(30)42(35)36)43-38-9-5-3-7-32(38)33-8-4-6-10-39(33)43/h3-13,15-17,19-25H,14,18H2,1-2H3
InChIKeyMNKUIKUMBLYJFX-UHFFFAOYSA-N
MW549.72 g/mol
LogP11.78
Rot. Bonds3

About 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole

9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole (PubChem CID 89194693) has the molecular formula C42H31N and a molecular weight of 549.72 g/mol. Its IUPAC name is 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole.

Molecular Properties

Compound Name9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole
PubChem CID89194693
Molecular FormulaC42H31N
Molecular Weight549.72 g/mol
Exact Mass549.25
IUPAC Name9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole
SMILESCC1=CC=C(c2cc(-n3c4ccccc4c4ccccc43)c3ccc4c(-c5ccc(C)cc5)ccc5ccc2c3c54)CC1
InChIInChI=1S/C42H31N/c1-26-11-15-28(16-12-26)31-21-19-30-20-22-35-37(29-17-13-27(2)14-18-29)25-40(36-24-23-34(31)41(30)42(35)36)43-38-9-5-3-7-32(38)33-8-4-6-10-39(33)43/h3-13,15-17,19-25H,14,18H2,1-2H3
InChIKeyMNKUIKUMBLYJFX-UHFFFAOYSA-N
XLogP11.78
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole?
The IUPAC name of 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole (CID 89194693) is 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole.
What is the SMILES notation for 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole?
The canonical SMILES for 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole is CC1=CC=C(c2cc(-n3c4ccccc4c4ccccc43)c3ccc4c(-c5ccc(C)cc5)ccc5ccc2c3c54)CC1.
What is the InChIKey of 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole?
The InChIKey is MNKUIKUMBLYJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N/c1-26-11-15-28(16-12-26)31-21-19-30-20-22-35-37(29-17-13-27(2)14-18-29)25-40(36-24-23-34(31)41(30)42(35)36)43-38-9-5-3-7-32(38)33-8-4-6-10-39(33)43/h3-13,15-17,19-25H,14,18H2,1-2H3.
What are the key properties of 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole?
9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole has a molecular weight of 549.72 g/mol, XLogP of 11.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole is sourced from PubChem (CID 89194693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).