9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile

C46H34N4O — CID 139472034

IUPAC9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile
SMILESCC1CCC(n2c3c(c4ccccc42)C(C)C(C#N)C=C3)C=C1c1ccc2oc3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3c2c1
InChIInChI=1S/C46H34N4O/c1-27-11-15-32(50-41-10-6-4-8-35(41)46-28(2)31(26-48)13-18-43(46)50)23-36(27)30-14-19-44-38(22-30)39-24-33(16-20-45(39)51-44)49-40-9-5-3-7-34(40)37-21-29(25-47)12-17-42(37)49/h3-10,12-14,16-24,27-28,31-32H,11,15H2,1-2H3
InChIKeyGKFDBWNIDHPVPR-UHFFFAOYSA-N
MW658.81 g/mol
LogP11.83
Rot. Bonds3

About 9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile

9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile (PubChem CID 139472034) has the molecular formula C46H34N4O and a molecular weight of 658.81 g/mol. Its IUPAC name is 9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile
PubChem CID139472034
Molecular FormulaC46H34N4O
Molecular Weight658.81 g/mol
Exact Mass658.27
IUPAC Name9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile
SMILESCC1CCC(n2c3c(c4ccccc42)C(C)C(C#N)C=C3)C=C1c1ccc2oc3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3c2c1
InChIInChI=1S/C46H34N4O/c1-27-11-15-32(50-41-10-6-4-8-35(41)46-28(2)31(26-48)13-18-43(46)50)23-36(27)30-14-19-44-38(22-30)39-24-33(16-20-45(39)51-44)49-40-9-5-3-7-34(40)37-21-29(25-47)12-17-42(37)49/h3-10,12-14,16-24,27-28,31-32H,11,15H2,1-2H3
InChIKeyGKFDBWNIDHPVPR-UHFFFAOYSA-N
XLogP11.83
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[8-(3-cyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 118386470
9-(8-carbazol-9-yldibenzofuran-2-yl)carbazole-3,6-dicarbonitrile
CID 118396755
9-[8-[8-(2-cyanocarbazol-9-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole-2-carbonitrile
CID 118396690
9-dibenzofuran-2-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole-3-carbonitrile
CID 118152672
9-[8-(3-cyano-1,2-dihydrocarbazol-9-yl)-8,9-dihydrodibenzofuran-2-yl]carbazole-3-carbonitrile
CID 139472076
9-(6-cyanodibenzofuran-2-yl)carbazole-3-carbonitrile
CID 122501059
9-[9-(6-cyanodibenzofuran-2-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 122501116
2-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzofuran-2-yl]benzonitrile
CID 122552677
3-(8-carbazol-9-yldibenzofuran-2-yl)benzonitrile
CID 122575991
9-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 139303898
5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile
CID 122575941
4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile
CID 118259408

Frequently Asked Questions

What is the IUPAC name of 9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile (CID 139472034) is 9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile is CC1CCC(n2c3c(c4ccccc42)C(C)C(C#N)C=C3)C=C1c1ccc2oc3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3c2c1.
What is the InChIKey of 9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile?
The InChIKey is GKFDBWNIDHPVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O/c1-27-11-15-32(50-41-10-6-4-8-35(41)46-28(2)31(26-48)13-18-43(46)50)23-36(27)30-14-19-44-38(22-30)39-24-33(16-20-45(39)51-44)49-40-9-5-3-7-34(40)37-21-29(25-47)12-17-42(37)49/h3-10,12-14,16-24,27-28,31-32H,11,15H2,1-2H3.
What are the key properties of 9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile?
9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile has a molecular weight of 658.81 g/mol, XLogP of 11.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-[3-(3-cyano-4-methyl-3,4-dihydrocarbazol-9-yl)-6-methylcyclohexen-1-yl]dibenzofuran-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 139472034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).