9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile

C45H27N5 — CID 155085821

IUPAC9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1c(C#N)cccc1n2-c1ccc(C2=CC(c3ccccc3-n3c4ccccc4c4ccccc43)C(C#N)C=C2)cc1
InChIInChI=1S/C45H27N5/c46-26-29-16-23-43-39(24-29)45-33(28-48)8-7-15-44(45)49(43)34-21-19-30(20-22-34)31-17-18-32(27-47)38(25-31)37-11-3-6-14-42(37)50-40-12-4-1-9-35(40)36-10-2-5-13-41(36)50/h1-25,32,38H
InChIKeyAUKWANZKCPHIIX-UHFFFAOYSA-N
MW637.75 g/mol
LogP10.50
Rot. Bonds4

About 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile

9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile (PubChem CID 155085821) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile.

Molecular Properties

Compound Name9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile
PubChem CID155085821
Molecular FormulaC45H27N5
Molecular Weight637.75 g/mol
Exact Mass637.23
IUPAC Name9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1c(C#N)cccc1n2-c1ccc(C2=CC(c3ccccc3-n3c4ccccc4c4ccccc43)C(C#N)C=C2)cc1
InChIInChI=1S/C45H27N5/c46-26-29-16-23-43-39(24-29)45-33(28-48)8-7-15-44(45)49(43)34-21-19-30(20-22-34)31-17-18-32(27-47)38(25-31)37-11-3-6-14-42(37)50-40-12-4-1-9-35(40)36-10-2-5-13-41(36)50/h1-25,32,38H
InChIKeyAUKWANZKCPHIIX-UHFFFAOYSA-N
XLogP10.50
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 510.50
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-3,5-dicarbonitrile
CID 155080017
9-[4-[2-(2-carbazol-9-yl-4-cyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155080638
5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958782
9-[2-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-4-carbonitrile
CID 154958609
9-[2-[3-cyano-4-[4-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155080172
9-[4-[2-cyano-4-[2-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155080180
9-[2-[2-cyano-5-[4-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155080052
9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile
CID 155086083
9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155081782
9-[2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 149260154
9-[2-cyano-4-[4-[2-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155081622
9-[2-[2-(4-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 155079506

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile?
The IUPAC name of 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile (CID 155085821) is 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile.
What is the SMILES notation for 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile?
The canonical SMILES for 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile is N#Cc1ccc2c(c1)c1c(C#N)cccc1n2-c1ccc(C2=CC(c3ccccc3-n3c4ccccc4c4ccccc43)C(C#N)C=C2)cc1.
What is the InChIKey of 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile?
The InChIKey is AUKWANZKCPHIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-26-29-16-23-43-39(24-29)45-33(28-48)8-7-15-44(45)49(43)34-21-19-30(20-22-34)31-17-18-32(27-47)38(25-31)37-11-3-6-14-42(37)50-40-12-4-1-9-35(40)36-10-2-5-13-41(36)50/h1-25,32,38H.
What are the key properties of 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile?
9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-(2-carbazol-9-ylphenyl)-4-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-3,5-dicarbonitrile is sourced from PubChem (CID 155085821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).