4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile

C46H30N4 — CID 134604279

IUPAC4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
SMILESCc1cccc(C)c1-n1c2ccccc2c2c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc(-c3ccc(C#N)cc3C#N)c21
InChIInChI=1S/C46H30N4/c1-29-11-10-12-30(2)45(29)50-42-18-9-7-16-39(42)44-36(22-23-38(46(44)50)35-21-19-31(27-47)25-33(35)28-48)32-20-24-43-40(26-32)37-15-6-8-17-41(37)49(43)34-13-4-3-5-14-34/h3-26H,1-2H3
InChIKeyYOIYISRSRLLSPD-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.57
Rot. Bonds4

About 4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile

4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 134604279) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
PubChem CID134604279
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
SMILESCc1cccc(C)c1-n1c2ccccc2c2c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc(-c3ccc(C#N)cc3C#N)c21
InChIInChI=1S/C46H30N4/c1-29-11-10-12-30(2)45(29)50-42-18-9-7-16-39(42)44-36(22-23-38(46(44)50)35-21-19-31(27-47)25-33(35)28-48)32-20-24-43-40(26-32)37-15-6-8-17-41(37)49(43)34-13-4-3-5-14-34/h3-26H,1-2H3
InChIKeyYOIYISRSRLLSPD-UHFFFAOYSA-N
XLogP11.57
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[9-(4-cyanophenyl)carbazol-4-yl]carbazol-9-yl]benzonitrile
CID 122384230
4-[2-[3-(4-carbazol-9-ylphenyl)carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164744010
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
2-methyl-3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414448
9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole-2-carbonitrile
CID 134597736
3-methyl-4-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 122418166
2-(9-phenylcarbazol-3-yl)-4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 122414489
8-[9-(3-cyanophenyl)carbazol-3-yl]-9-phenylcarbazole-3-carbonitrile
CID 139351890
4-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877351
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418325
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile (CID 134604279) is 4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile is Cc1cccc(C)c1-n1c2ccccc2c2c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc(-c3ccc(C#N)cc3C#N)c21.
What is the InChIKey of 4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The InChIKey is YOIYISRSRLLSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-29-11-10-12-30(2)45(29)50-42-18-9-7-16-39(42)44-36(22-23-38(46(44)50)35-21-19-31(27-47)25-33(35)28-48)32-20-24-43-40(26-32)37-15-6-8-17-41(37)49(43)34-13-4-3-5-14-34/h3-26H,1-2H3.
What are the key properties of 4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 638.77 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2,6-dimethylphenyl)-4-(9-phenylcarbazol-3-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 134604279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).