2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile

C46H38N4 — CID 138736013

IUPAC2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c3ccccc3n(-c3cc(-c4ccc(C#N)c(-n5c6ccccc6c6ccc(C(C)(C)C)cc65)c4)ccc3C#N)c2c1
InChIInChI=1S/C46H38N4/c1-45(2,3)33-19-21-37-35-11-7-9-13-39(35)49(43(37)25-33)41-23-29(15-17-31(41)27-47)30-16-18-32(28-48)42(24-30)50-40-14-10-8-12-36(40)38-22-20-34(26-44(38)50)46(4,5)6/h7-26H,1-6H3
InChIKeyONJXQSLPTIWEJG-UHFFFAOYSA-N
MW646.84 g/mol
LogP11.89
Rot. Bonds3

About 2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile

2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile (PubChem CID 138736013) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is 2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile.

Molecular Properties

Compound Name2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile
PubChem CID138736013
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c3ccccc3n(-c3cc(-c4ccc(C#N)c(-n5c6ccccc6c6ccc(C(C)(C)C)cc65)c4)ccc3C#N)c2c1
InChIInChI=1S/C46H38N4/c1-45(2,3)33-19-21-37-35-11-7-9-13-39(35)49(43(37)25-33)41-23-29(15-17-31(41)27-47)30-16-18-32(28-48)42(24-30)50-40-14-10-8-12-36(40)38-22-20-34(26-44(38)50)46(4,5)6/h7-26H,1-6H3
InChIKeyONJXQSLPTIWEJG-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

2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile
CID 138736607
2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217500
4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134508031
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418130
5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
CID 146238034
2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292536
2-[3,5-bis(2-tert-butylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146544402
2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 153302040
4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138736274
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
2-tert-butyl-9-(4-phenylphenyl)carbazole
CID 122692449

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile?
The IUPAC name of 2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile (CID 138736013) is 2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile.
What is the SMILES notation for 2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile?
The canonical SMILES for 2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile is CC(C)(C)c1ccc2c3ccccc3n(-c3cc(-c4ccc(C#N)c(-n5c6ccccc6c6ccc(C(C)(C)C)cc65)c4)ccc3C#N)c2c1.
What is the InChIKey of 2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile?
The InChIKey is ONJXQSLPTIWEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4/c1-45(2,3)33-19-21-37-35-11-7-9-13-39(35)49(43(37)25-33)41-23-29(15-17-31(41)27-47)30-16-18-32(28-48)42(24-30)50-40-14-10-8-12-36(40)38-22-20-34(26-44(38)50)46(4,5)6/h7-26H,1-6H3.
What are the key properties of 2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile?
2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-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 2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile is sourced from PubChem (CID 138736013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).