9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole

C42H36N2 — CID 138625874

IUPAC9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
SMILESC1=CCCC(n2c3ccccc3c3cc(C4=CC(C5=CC6c7ccccc7N(c7ccccc7)C6C=C5)CCC4)ccc32)=C1
InChIInChI=1S/C42H36N2/c1-3-14-33(15-4-1)43-39-20-9-7-18-35(39)37-27-31(22-24-41(37)43)29-12-11-13-30(26-29)32-23-25-42-38(28-32)36-19-8-10-21-40(36)44(42)34-16-5-2-6-17-34/h1-5,7-10,14-16,18-29,37,41H,6,11-13,17H2
InChIKeyGOPBBGPTQSAGTG-UHFFFAOYSA-N
MW568.76 g/mol
LogP10.97
Rot. Bonds4

About 9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole

9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole (PubChem CID 138625874) has the molecular formula C42H36N2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole.

Molecular Properties

Compound Name9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
PubChem CID138625874
Molecular FormulaC42H36N2
Molecular Weight568.76 g/mol
Exact Mass568.29
IUPAC Name9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
SMILESC1=CCCC(n2c3ccccc3c3cc(C4=CC(C5=CC6c7ccccc7N(c7ccccc7)C6C=C5)CCC4)ccc32)=C1
InChIInChI=1S/C42H36N2/c1-3-14-33(15-4-1)43-39-20-9-7-18-35(39)37-27-31(22-24-41(37)43)29-12-11-13-30(26-29)32-23-25-42-38(28-32)36-19-8-10-21-40(36)44(42)34-16-5-2-6-17-34/h1-5,7-10,14-16,18-29,37,41H,6,11-13,17H2
InChIKeyGOPBBGPTQSAGTG-UHFFFAOYSA-N
XLogP10.97
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 139438644
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
14-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-6-phenyl-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808922
5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146339498
9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole
CID 146564066
9-(cyclohexen-1-yl)-N-phenyl-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 163888660
14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808355
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522
9-phenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 121475725
3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456140

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole?
The IUPAC name of 9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole (CID 138625874) is 9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole.
What is the SMILES notation for 9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole?
The canonical SMILES for 9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole is C1=CCCC(n2c3ccccc3c3cc(C4=CC(C5=CC6c7ccccc7N(c7ccccc7)C6C=C5)CCC4)ccc32)=C1.
What is the InChIKey of 9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole?
The InChIKey is GOPBBGPTQSAGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2/c1-3-14-33(15-4-1)43-39-20-9-7-18-35(39)37-27-31(22-24-41(37)43)29-12-11-13-30(26-29)32-23-25-42-38(28-32)36-19-8-10-21-40(36)44(42)34-16-5-2-6-17-34/h1-5,7-10,14-16,18-29,37,41H,6,11-13,17H2.
What are the key properties of 9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole?
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole has a molecular weight of 568.76 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole is sourced from PubChem (CID 138625874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).