4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile

C46H38N4 — CID 146238034

IUPAC4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
SMILESCC(C)(C)c1ccc2c3ccccc3n(-c3cc(C#N)c(-c4cccc(C#N)c4)cc3-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c2c1
InChIInChI=1S/C46H38N4/c1-45(2,3)32-18-20-36-34-14-7-9-16-39(34)49(41(36)24-32)43-23-31(28-48)38(30-13-11-12-29(22-30)27-47)26-44(43)50-40-17-10-8-15-35(40)37-21-19-33(25-42(37)50)46(4,5)6/h7-26H,1-6H3
InChIKeyCCJJREPQRNGVGV-UHFFFAOYSA-N
MW646.84 g/mol
LogP11.89
Rot. Bonds3

About 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile

4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile (PubChem CID 146238034) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
PubChem CID146238034
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
SMILESCC(C)(C)c1ccc2c3ccccc3n(-c3cc(C#N)c(-c4cccc(C#N)c4)cc3-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c2c1
InChIInChI=1S/C46H38N4/c1-45(2,3)32-18-20-36-34-14-7-9-16-39(34)49(41(36)24-32)43-23-31(28-48)38(30-13-11-12-29(22-30)27-47)26-44(43)50-40-17-10-8-15-35(40)37-21-19-33(25-42(37)50)46(4,5)6/h7-26H,1-6H3
InChIKeyCCJJREPQRNGVGV-UHFFFAOYSA-N
XLogP11.89
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850
4-(3-cyanophenyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146237826
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155377559
5-[2-[9-[5-cyano-4-(3-cyanophenyl)-2-(2-phenylcarbazol-9-yl)phenyl]-2-phenylcarbazol-3-yl]-3-phenylcarbazol-9-yl]-2-(3-cyanophenyl)-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 146237934
2-(3-cyanophenyl)-4,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 155377782
4,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile
CID 155377784
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727
3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377959
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile
CID 138736013
2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 153302979
3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035944

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile?
The IUPAC name of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile (CID 146238034) is 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile.
What is the SMILES notation for 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile?
The canonical SMILES for 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile is CC(C)(C)c1ccc2c3ccccc3n(-c3cc(C#N)c(-c4cccc(C#N)c4)cc3-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c2c1.
What is the InChIKey of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile?
The InChIKey is CCJJREPQRNGVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4/c1-45(2,3)32-18-20-36-34-14-7-9-16-39(34)49(41(36)24-32)43-23-31(28-48)38(30-13-11-12-29(22-30)27-47)26-44(43)50-40-17-10-8-15-35(40)37-21-19-33(25-42(37)50)46(4,5)6/h7-26H,1-6H3.
What are the key properties of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile?
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile has a molecular weight of 646.84 g/mol, XLogP of 11.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile is sourced from PubChem (CID 146238034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).