9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile

C46H29N5 — CID 155085964

IUPAC9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile
SMILESCC1C=CC(c2c(C#N)cccc2-c2ccccc2-n2c3ccc(C#N)cc3c3cccc(C#N)c32)=CC1n1c2ccccc2c2ccccc21
InChIInChI=1S/C46H29N5/c1-29-20-22-31(25-44(29)50-40-17-5-2-12-34(40)35-13-3-6-18-41(35)50)45-32(27-48)10-8-15-37(45)36-14-4-7-19-42(36)51-43-23-21-30(26-47)24-39(43)38-16-9-11-33(28-49)46(38)51/h2-25,29,44H,1H3
InChIKeyYVFRKXRIZXGYBS-UHFFFAOYSA-N
MW651.77 g/mol
LogP11.00
Rot. Bonds4

About 9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile

9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile (PubChem CID 155085964) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile.

Molecular Properties

Compound Name9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile
PubChem CID155085964
Molecular FormulaC46H29N5
Molecular Weight651.77 g/mol
Exact Mass651.24
IUPAC Name9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile
SMILESCC1C=CC(c2c(C#N)cccc2-c2ccccc2-n2c3ccc(C#N)cc3c3cccc(C#N)c32)=CC1n1c2ccccc2c2ccccc21
InChIInChI=1S/C46H29N5/c1-29-20-22-31(25-44(29)50-40-17-5-2-12-34(40)35-13-3-6-18-41(35)50)45-32(27-48)10-8-15-37(45)36-14-4-7-19-42(36)51-43-23-21-30(26-47)24-39(43)38-16-9-11-33(28-49)46(38)51/h2-25,29,44H,1H3
InChIKeyYVFRKXRIZXGYBS-UHFFFAOYSA-N
XLogP11.00
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[2-(2-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079670
9-[2-[2-(1-carbazol-9-ylcarbazol-9-yl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958136
9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-3-cyanophenyl]carbazole-1,6-dicarbonitrile
CID 155079745
9-[4-[4-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-1,6-dicarbonitrile
CID 155081620
9-[2-[2-cyano-4-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 155080166
9-[2-[4-cyano-2-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 155081656
9-[2-cyano-5-[3-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 155603815
9-[2-[5-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile
CID 155080273
9-[2-[2-cyano-5-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 155081162
9-[2-[3-(4-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile
CID 155080053
9-[2-[3-(4-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-1,6-dicarbonitrile
CID 155080660
9-[2-[3-cyano-2-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081646

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile?
The IUPAC name of 9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile (CID 155085964) is 9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile.
What is the SMILES notation for 9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile?
The canonical SMILES for 9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile is CC1C=CC(c2c(C#N)cccc2-c2ccccc2-n2c3ccc(C#N)cc3c3cccc(C#N)c32)=CC1n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile?
The InChIKey is YVFRKXRIZXGYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c1-29-20-22-31(25-44(29)50-40-17-5-2-12-34(40)35-13-3-6-18-41(35)50)45-32(27-48)10-8-15-37(45)36-14-4-7-19-42(36)51-43-23-21-30(26-47)24-39(43)38-16-9-11-33(28-49)46(38)51/h2-25,29,44H,1H3.
What are the key properties of 9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile?
9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile has a molecular weight of 651.77 g/mol, XLogP of 11.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile is sourced from PubChem (CID 155085964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).