9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile

C46H33N5 — CID 155085839

IUPAC9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile
SMILESCC1(C#N)CC=Cc2c1c1cc(C#N)ccc1n2-c1ccccc1-c1cc(-c2ccc(N3C4C=CC=CC4C4C=CC=CC43)cc2)ccc1C#N
InChIInChI=1S/C46H33N5/c1-46(29-49)24-8-15-44-45(46)39-25-30(27-47)16-23-43(39)51(44)42-14-7-4-11-37(42)38-26-32(17-18-33(38)28-48)31-19-21-34(22-20-31)50-40-12-5-2-9-35(40)36-10-3-6-13-41(36)50/h2-23,25-26,35-36,40-41H,24H2,1H3
InChIKeyGXKWNEBLMGAULL-UHFFFAOYSA-N
MW655.81 g/mol
LogP9.95
Rot. Bonds4

About 9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile

9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile (PubChem CID 155085839) has the molecular formula C46H33N5 and a molecular weight of 655.81 g/mol. Its IUPAC name is 9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile.

Molecular Properties

Compound Name9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile
PubChem CID155085839
Molecular FormulaC46H33N5
Molecular Weight655.81 g/mol
Exact Mass655.27
IUPAC Name9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile
SMILESCC1(C#N)CC=Cc2c1c1cc(C#N)ccc1n2-c1ccccc1-c1cc(-c2ccc(N3C4C=CC=CC4C4C=CC=CC43)cc2)ccc1C#N
InChIInChI=1S/C46H33N5/c1-46(29-49)24-8-15-44-45(46)39-25-30(27-47)16-23-43(39)51(44)42-14-7-4-11-37(42)38-26-32(17-18-33(38)28-48)31-19-21-34(22-20-31)50-40-12-5-2-9-35(40)36-10-3-6-13-41(36)50/h2-23,25-26,35-36,40-41H,24H2,1H3
InChIKeyGXKWNEBLMGAULL-UHFFFAOYSA-N
XLogP9.95
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[2-[2-cyano-5-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080988
9-[4-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080950
9-[2-[2-cyano-5-[4-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155080052
9-[2-[2-cyano-5-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 155081162
9-[2-[5-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile
CID 155080273
9-[4-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079728
9-[2-[3-(4-carbazol-9-ylphenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081345
9-[2-[2-cyano-4-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 155080166
9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155080883
9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081374
9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 154958894
9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155080542

Frequently Asked Questions

What is the IUPAC name of 9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile?
The IUPAC name of 9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile (CID 155085839) is 9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile.
What is the SMILES notation for 9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile?
The canonical SMILES for 9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile is CC1(C#N)CC=Cc2c1c1cc(C#N)ccc1n2-c1ccccc1-c1cc(-c2ccc(N3C4C=CC=CC4C4C=CC=CC43)cc2)ccc1C#N.
What is the InChIKey of 9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile?
The InChIKey is GXKWNEBLMGAULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5/c1-46(29-49)24-8-15-44-45(46)39-25-30(27-47)16-23-43(39)51(44)42-14-7-4-11-37(42)38-26-32(17-18-33(38)28-48)31-19-21-34(22-20-31)50-40-12-5-2-9-35(40)36-10-3-6-13-41(36)50/h2-23,25-26,35-36,40-41H,24H2,1H3.
What are the key properties of 9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile?
9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile has a molecular weight of 655.81 g/mol, XLogP of 9.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile is sourced from PubChem (CID 155085839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).