5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile

C40H26N4 — CID 134598218

IUPAC5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
SMILESCc1cccc(C)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)cc(-c3cc(C#N)cc(C#N)c3)c21
InChIInChI=1S/C40H26N4/c1-25-10-9-11-26(2)39(25)44-38-17-8-5-14-33(38)35-22-30(21-34(40(35)44)29-19-27(23-41)18-28(20-29)24-42)43-36-15-6-3-12-31(36)32-13-4-7-16-37(32)43/h3-22H,1-2H3
InChIKeyBQVLUPUDMHPEMH-UHFFFAOYSA-N
MW562.68 g/mol
LogP9.91
Rot. Bonds3

About 5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile

5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 134598218) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
PubChem CID134598218
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
SMILESCc1cccc(C)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)cc(-c3cc(C#N)cc(C#N)c3)c21
InChIInChI=1S/C40H26N4/c1-25-10-9-11-26(2)39(25)44-38-17-8-5-14-33(38)35-22-30(21-34(40(35)44)29-19-27(23-41)18-28(20-29)24-42)43-36-15-6-3-12-31(36)32-13-4-7-16-37(32)43/h3-22H,1-2H3
InChIKeyBQVLUPUDMHPEMH-UHFFFAOYSA-N
XLogP9.91
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 134598305
4-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877351
3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile
CID 140877355
3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile
CID 130353563
3-[1-(2-methylphenyl)carbazol-9-yl]-5-pyridin-4-ylbenzonitrile
CID 138566121
5-[2,4-di(carbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 129312878
4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 134604279
3-carbazol-9-yl-5-[3-[3-(3-cyanophenyl)phenyl]phenyl]benzonitrile
CID 126761593
5,15-bis(3-carbazol-9-ylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-10-carbonitrile
CID 134450401
5,15-di(carbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-10-carbonitrile
CID 134450403
5-[4-cyano-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 139538809
9-[3-carbazol-9-yl-5-[2-[2-[2-(3-cyanophenyl)phenyl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 121312489

Frequently Asked Questions

What is the IUPAC name of 5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile (CID 134598218) is 5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile is Cc1cccc(C)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)cc(-c3cc(C#N)cc(C#N)c3)c21.
What is the InChIKey of 5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The InChIKey is BQVLUPUDMHPEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-25-10-9-11-26(2)39(25)44-38-17-8-5-14-33(38)35-22-30(21-34(40(35)44)29-19-27(23-41)18-28(20-29)24-42)43-36-15-6-3-12-31(36)32-13-4-7-16-37(32)43/h3-22H,1-2H3.
What are the key properties of 5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 562.68 g/mol, XLogP of 9.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 134598218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).