2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile

C50H40N4 — CID 155471094

IUPAC2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile
SMILESN#Cc1ccccc1C1=CC(c2ccccc2C#N)CC(n2c3ccccc3c3cc(C4C=CC5=C(C4)C4CCC=CC4N5C4=CC=CCC4)ccc32)=C1
InChIInChI=1S/C50H40N4/c51-31-35-12-4-6-16-41(35)37-26-38(42-17-7-5-13-36(42)32-52)28-40(27-37)54-48-21-11-9-19-44(48)46-30-34(23-25-50(46)54)33-22-24-49-45(29-33)43-18-8-10-20-47(43)53(49)39-14-2-1-3-15-39/h1-2,4-7,9-14,16-17,19-27,30,33,38,43,47H,3,8,15,18,28-29H2
InChIKeyUKFCJDOKIJAPIV-UHFFFAOYSA-N
MW696.90 g/mol
LogP11.83
Rot. Bonds5

About 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile

2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile (PubChem CID 155471094) has the molecular formula C50H40N4 and a molecular weight of 696.90 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile
PubChem CID155471094
Molecular FormulaC50H40N4
Molecular Weight696.90 g/mol
Exact Mass696.33
IUPAC Name2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile
SMILESN#Cc1ccccc1C1=CC(c2ccccc2C#N)CC(n2c3ccccc3c3cc(C4C=CC5=C(C4)C4CCC=CC4N5C4=CC=CCC4)ccc32)=C1
InChIInChI=1S/C50H40N4/c51-31-35-12-4-6-16-41(35)37-26-38(42-17-7-5-13-36(42)32-52)28-40(27-37)54-48-21-11-9-19-44(48)46-30-34(23-25-50(46)54)33-22-24-49-45(29-33)43-18-8-10-20-47(43)53(49)39-14-2-1-3-15-39/h1-2,4-7,9-14,16-17,19-27,30,33,38,43,47H,3,8,15,18,28-29H2
InChIKeyUKFCJDOKIJAPIV-UHFFFAOYSA-N
XLogP11.83
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile with MolForge

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Related Compounds

2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile
CID 146181936
3-[4-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
9-cyclohexa-1,3-dien-1-yl-3-[9-[4-(6,7-dihydrodibenzothiophen-4-yl)-6,7,8,8a-tetrahydroquinazolin-2-yl]-5-methyl-3,4,5,6,7,8-hexahydrocarbazol-3-yl]carbazole
CID 163548212
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522
14-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-6-phenyl-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808922
(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)boronic acid
CID 153238097
5-[2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-3-[4-(3-cyanocarbazol-9-yl)-6-methylcyclohexen-1-yl]benzene-1,2-dicarbonitrile
CID 155086204
4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile
CID 118617754
14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808355
9-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134442711
7-cyclohexa-1,3-dien-1-yl-10-[5-(9-phenylcarbazol-3-yl)naphthalen-1-yl]benzo[c]carbazole
CID 139481313

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile?
The IUPAC name of 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile (CID 155471094) is 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile is N#Cc1ccccc1C1=CC(c2ccccc2C#N)CC(n2c3ccccc3c3cc(C4C=CC5=C(C4)C4CCC=CC4N5C4=CC=CCC4)ccc32)=C1.
What is the InChIKey of 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile?
The InChIKey is UKFCJDOKIJAPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N4/c51-31-35-12-4-6-16-41(35)37-26-38(42-17-7-5-13-36(42)32-52)28-40(27-37)54-48-21-11-9-19-44(48)46-30-34(23-25-50(46)54)33-22-24-49-45(29-33)43-18-8-10-20-47(43)53(49)39-14-2-1-3-15-39/h1-2,4-7,9-14,16-17,19-27,30,33,38,43,47H,3,8,15,18,28-29H2.
What are the key properties of 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile?
2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile has a molecular weight of 696.90 g/mol, XLogP of 11.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile is sourced from PubChem (CID 155471094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).