2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile

C44H28N4 — CID 167280140

IUPAC2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile
SMILESN#CC1=CC(n2c3ccccc3c3ccccc32)C(c2ccccc2-c2cccc(-n3c4ccccc4c4ccccc43)c2C#N)C=C1
InChIInChI=1S/C44H28N4/c45-27-29-24-25-37(44(26-29)48-41-21-9-5-16-35(41)36-17-6-10-22-42(36)48)31-13-2-1-12-30(31)32-18-11-23-43(38(32)28-46)47-39-19-7-3-14-33(39)34-15-4-8-20-40(34)47/h1-26,37,44H
InChIKeyYSJGCFKIBVBFDR-UHFFFAOYSA-N
MW612.74 g/mol
LogP10.77
Rot. Bonds4

About 2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile

2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile (PubChem CID 167280140) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile
PubChem CID167280140
Molecular FormulaC44H28N4
Molecular Weight612.74 g/mol
Exact Mass612.23
IUPAC Name2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile
SMILESN#CC1=CC(n2c3ccccc3c3ccccc32)C(c2ccccc2-c2cccc(-n3c4ccccc4c4ccccc43)c2C#N)C=C1
InChIInChI=1S/C44H28N4/c45-27-29-24-25-37(44(26-29)48-41-21-9-5-16-35(41)36-17-6-10-22-42(36)48)31-13-2-1-12-30(31)32-18-11-23-43(38(32)28-46)47-39-19-7-3-14-33(39)34-15-4-8-20-40(34)47/h1-26,37,44H
InChIKeyYSJGCFKIBVBFDR-UHFFFAOYSA-N
XLogP10.77
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-carbazol-9-yl-6-(3-carbazol-9-ylphenyl)benzonitrile
CID 138653750
3,6-di(carbazol-9-yl)-2-[3,6-di(carbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 129313217
2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile
CID 155604997
9-[2-[3-(4-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 154958337
9-[3-[2-(1-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile
CID 154958564
9-[2-[2-(3-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081146
9-(9-methylcarbazol-2-yl)-4a,9a-dihydrocarbazole-2,7-dicarbonitrile
CID 146280520
9-[2-[2-[4-(4-cyanocarbazol-9-yl)-6-(cyanomethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280615
2-carbazol-9-yl-6-[2-cyano-4-(triphenyl-λ4-sulfanyl)phenyl]benzonitrile
CID 146351134
4-carbazol-9-yl-2-[3-(2-carbazol-9-ylphenyl)phenyl]benzene-1,3-dicarbonitrile
CID 155081385
9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 154958508
2-(2-carbazol-9-ylphenyl)-6-(3-carbazol-9-ylphenyl)benzonitrile
CID 155081407

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile?
The IUPAC name of 2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile (CID 167280140) is 2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile?
The canonical SMILES for 2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile is N#CC1=CC(n2c3ccccc3c3ccccc32)C(c2ccccc2-c2cccc(-n3c4ccccc4c4ccccc43)c2C#N)C=C1.
What is the InChIKey of 2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile?
The InChIKey is YSJGCFKIBVBFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c45-27-29-24-25-37(44(26-29)48-41-21-9-5-16-35(41)36-17-6-10-22-42(36)48)31-13-2-1-12-30(31)32-18-11-23-43(38(32)28-46)47-39-19-7-3-14-33(39)34-15-4-8-20-40(34)47/h1-26,37,44H.
What are the key properties of 2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile?
2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile has a molecular weight of 612.74 g/mol, XLogP of 10.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile is sourced from PubChem (CID 167280140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).