2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile

C45H32N4 — CID 155085863

IUPAC2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile
SMILESCC1C=C(c2ccc(-n3c4c(c5ccccc53)C=CCC4)cc2)C(c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)=CC1C#N
InChIInChI=1S/C45H32N4/c1-29-25-39(30-21-23-33(24-22-30)48-41-17-6-2-12-34(41)35-13-3-7-18-42(35)48)40(26-32(29)28-47)38-16-10-11-31(27-46)45(38)49-43-19-8-4-14-36(43)37-15-5-9-20-44(37)49/h2-6,8-17,19-26,29,32H,7,18H2,1H3
InChIKeyULDFVZCLJLTABK-UHFFFAOYSA-N
MW628.78 g/mol
LogP10.82
Rot. Bonds4

About 2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile

2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile (PubChem CID 155085863) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile
PubChem CID155085863
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC Name2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile
SMILESCC1C=C(c2ccc(-n3c4c(c5ccccc53)C=CCC4)cc2)C(c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)=CC1C#N
InChIInChI=1S/C45H32N4/c1-29-25-39(30-21-23-33(24-22-30)48-41-17-6-2-12-34(41)35-13-3-7-18-42(35)48)40(26-32(29)28-47)38-16-10-11-31(27-46)45(38)49-43-19-8-4-14-36(43)37-15-5-9-20-44(37)49/h2-6,8-17,19-26,29,32H,7,18H2,1H3
InChIKeyULDFVZCLJLTABK-UHFFFAOYSA-N
XLogP10.82
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-carbazol-9-yl-3-[3-cyano-5-[4-(1,2-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]phenyl]benzonitrile
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9-[4-(10-phenylanthracen-9-yl)phenyl]-1,2-dihydrocarbazole
CID 143437997
9-[4-(5-phenylthiophen-2-yl)phenyl]-1,2-dihydrocarbazole
CID 71011281
2-(2-carbazol-9-ylphenyl)-5-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163584925
5-[2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 163927209
9-[4-methyl-3-(2-methylphenyl)phenyl]-1,2-dihydrocarbazole
CID 129215312
3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile
CID 163634087
9-(4-prop-1-en-2-ylphenyl)-1,2-dihydrocarbazole
CID 145237248
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
9-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-3-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121591
9-[2-[2-[2-cyano-4-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 167279994
2-(5a,6-dihydro-[1]benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 155299799

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile?
The IUPAC name of 2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile (CID 155085863) is 2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile.
What is the SMILES notation for 2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile?
The canonical SMILES for 2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile is CC1C=C(c2ccc(-n3c4c(c5ccccc53)C=CCC4)cc2)C(c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)=CC1C#N.
What is the InChIKey of 2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile?
The InChIKey is ULDFVZCLJLTABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-29-25-39(30-21-23-33(24-22-30)48-41-17-6-2-12-34(41)35-13-3-7-18-42(35)48)40(26-32(29)28-47)38-16-10-11-31(27-46)45(38)49-43-19-8-4-14-36(43)37-15-5-9-20-44(37)49/h2-6,8-17,19-26,29,32H,7,18H2,1H3.
What are the key properties of 2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile?
2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile has a molecular weight of 628.78 g/mol, XLogP of 10.82, 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-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile is sourced from PubChem (CID 155085863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).