5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile

C46H35N5 — CID 155086204

IUPAC5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile
SMILESCC1CC(n2c3ccccc3c3cc(C#N)ccc32)CC=C1c1cc(-c2ccccc2N2c3ccccc3C3CCC=CC32)cc(C#N)c1C#N
InChIInChI=1S/C46H35N5/c1-29-22-33(50-43-15-7-5-13-38(43)40-23-30(26-47)18-21-46(40)50)19-20-34(29)39-25-31(24-32(27-48)41(39)28-49)35-10-2-6-14-42(35)51-44-16-8-3-11-36(44)37-12-4-9-17-45(37)51/h2-3,5-11,13-18,20-21,23-25,29,33,37,45H,4,12,19,22H2,1H3
InChIKeyPLOYDCIKRZQPJI-UHFFFAOYSA-N
MW657.82 g/mol
LogP11.09
Rot. Bonds4

About 5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile

5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile (PubChem CID 155086204) has the molecular formula C46H35N5 and a molecular weight of 657.82 g/mol. Its IUPAC name is 5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile
PubChem CID155086204
Molecular FormulaC46H35N5
Molecular Weight657.82 g/mol
Exact Mass657.29
IUPAC Name5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile
SMILESCC1CC(n2c3ccccc3c3cc(C#N)ccc32)CC=C1c1cc(-c2ccccc2N2c3ccccc3C3CCC=CC32)cc(C#N)c1C#N
InChIInChI=1S/C46H35N5/c1-29-22-33(50-43-15-7-5-13-38(43)40-23-30(26-47)18-21-46(40)50)19-20-34(29)39-25-31(24-32(27-48)41(39)28-49)35-10-2-6-14-42(35)51-44-16-8-3-11-36(44)37-12-4-9-17-45(37)51/h2-3,5-11,13-18,20-21,23-25,29,33,37,45H,4,12,19,22H2,1H3
InChIKeyPLOYDCIKRZQPJI-UHFFFAOYSA-N
XLogP11.09
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile
CID 155086639
5-(2-carbazol-9-ylphenyl)-3-[3-(3-cyanocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 155081736
9-[2-[4-(3-carbazol-9-yl-2-cyanophenyl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080288
2-carbazol-9-yl-5-[3-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
CID 155080653
2-carbazol-9-yl-5-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
CID 155080582
3-carbazol-9-yl-5-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 163872016
9-[4-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155080575
9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155080542
6-carbazol-9-yl-9-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958499
6-carbazol-9-yl-9-[2-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 154958315
4-(2-carbazol-9-ylphenyl)-5-[4-(3-cyanocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 155081493
9-[2-[3-(4-carbazol-9-ylphenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081345

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile (CID 155086204) is 5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile is CC1CC(n2c3ccccc3c3cc(C#N)ccc32)CC=C1c1cc(-c2ccccc2N2c3ccccc3C3CCC=CC32)cc(C#N)c1C#N.
What is the InChIKey of 5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile?
The InChIKey is PLOYDCIKRZQPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N5/c1-29-22-33(50-43-15-7-5-13-38(43)40-23-30(26-47)18-21-46(40)50)19-20-34(29)39-25-31(24-32(27-48)41(39)28-49)35-10-2-6-14-42(35)51-44-16-8-3-11-36(44)37-12-4-9-17-45(37)51/h2-3,5-11,13-18,20-21,23-25,29,33,37,45H,4,12,19,22H2,1H3.
What are the key properties of 5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile?
5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile has a molecular weight of 657.82 g/mol, XLogP of 11.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 155086204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).