9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile

C45H31N5 — CID 155086241

IUPAC9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile
SMILESC/C=C(C(=C/C)\c1c(C#N)cccc1-n1c2ccccc2c2ccccc21)/c1ccc(N2c3cccc(C#N)c3C3C=C(C#N)C=CC32)cc1
InChIInChI=1S/C45H31N5/c1-3-34(30-20-22-33(23-21-30)49-41-24-19-29(26-46)25-38(41)45-32(28-48)12-9-17-42(45)49)35(4-2)44-31(27-47)11-10-18-43(44)50-39-15-7-5-13-36(39)37-14-6-8-16-40(37)50/h3-25,38,41H,1-2H3/b34-3-,35-4+
InChIKeyXLQWDZAMVXRUDE-LNVWAUONSA-N
MW641.78 g/mol
LogP10.66
Rot. Bonds5

About 9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile

9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile (PubChem CID 155086241) has the molecular formula C45H31N5 and a molecular weight of 641.78 g/mol. Its IUPAC name is 9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile.

Molecular Properties

Compound Name9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile
PubChem CID155086241
Molecular FormulaC45H31N5
Molecular Weight641.78 g/mol
Exact Mass641.26
IUPAC Name9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile
SMILESC/C=C(C(=C/C)\c1c(C#N)cccc1-n1c2ccccc2c2ccccc21)/c1ccc(N2c3cccc(C#N)c3C3C=C(C#N)C=CC32)cc1
InChIInChI=1S/C45H31N5/c1-3-34(30-20-22-33(23-21-30)49-41-24-19-29(26-46)25-38(41)45-32(28-48)12-9-17-42(45)49)35(4-2)44-31(27-47)11-10-18-43(44)50-39-15-7-5-13-36(39)37-14-6-8-16-40(37)50/h3-25,38,41H,1-2H3/b34-3-,35-4+
InChIKeyXLQWDZAMVXRUDE-LNVWAUONSA-N
XLogP10.66
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-carbazol-9-yl-3-[(2E,4Z)-4-(3-carbazol-9-ylphenyl)hexa-2,4-dien-3-yl]benzene-1,2-dicarbonitrile
CID 155085738
9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile
CID 155085753
8-(3-cyano-4a,9a-dihydrocarbazol-9-yl)-9-(4-cyanophenyl)carbazole-3-carbonitrile
CID 146518088
2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile
CID 167280140
9-[4-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 154958854
9-[2-[3-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 154958336
2-[2,3-di(carbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 129303673
2-[12-(2-cyanophenyl)indolo[3,2-c]carbazol-5-yl]benzonitrile
CID 130352969
9-phenyl-3-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)carbazole-1-carbonitrile
CID 163835714
9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile
CID 155086099
3-(5,9-diphenyl-4a,9a-dihydrocarbazol-3-yl)-9-phenylcarbazole
CID 174244045
9-[4-[2-(2-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079670

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile?
The IUPAC name of 9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile (CID 155086241) is 9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile.
What is the SMILES notation for 9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile?
The canonical SMILES for 9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile is C/C=C(C(=C/C)\c1c(C#N)cccc1-n1c2ccccc2c2ccccc21)/c1ccc(N2c3cccc(C#N)c3C3C=C(C#N)C=CC32)cc1.
What is the InChIKey of 9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile?
The InChIKey is XLQWDZAMVXRUDE-LNVWAUONSA-N. The full InChI is InChI=1S/C45H31N5/c1-3-34(30-20-22-33(23-21-30)49-41-24-19-29(26-46)25-38(41)45-32(28-48)12-9-17-42(45)49)35(4-2)44-31(27-47)11-10-18-43(44)50-39-15-7-5-13-36(39)37-14-6-8-16-40(37)50/h3-25,38,41H,1-2H3/b34-3-,35-4+.
What are the key properties of 9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile?
9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile has a molecular weight of 641.78 g/mol, XLogP of 10.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile is sourced from PubChem (CID 155086241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).