3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile

C42H30F3N3 — CID 160844711

IUPAC3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc2c1c1c(C)cccc1n2-c1cc(-c2cccc(C#N)c2)c(C(F)(F)F)cc1-n1c2cccc(C)c2c2c(C)cccc21
InChIInChI=1S/C42H30F3N3/c1-24-10-5-16-32-38(24)39-25(2)11-6-17-33(39)47(32)36-21-30(29-15-9-14-28(20-29)23-46)31(42(43,44)45)22-37(36)48-34-18-7-12-26(3)40(34)41-27(4)13-8-19-35(41)48/h5-22H,1-4H3
InChIKeyBDFKLLXAFVQJRH-UHFFFAOYSA-N
MW633.72 g/mol
LogP11.67
Rot. Bonds3

About 3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile

3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 160844711) has the molecular formula C42H30F3N3 and a molecular weight of 633.72 g/mol. Its IUPAC name is 3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID160844711
Molecular FormulaC42H30F3N3
Molecular Weight633.72 g/mol
Exact Mass633.24
IUPAC Name3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc2c1c1c(C)cccc1n2-c1cc(-c2cccc(C#N)c2)c(C(F)(F)F)cc1-n1c2cccc(C)c2c2c(C)cccc21
InChIInChI=1S/C42H30F3N3/c1-24-10-5-16-32-38(24)39-25(2)11-6-17-33(39)47(32)36-21-30(29-15-9-14-28(20-29)23-46)31(42(43,44)45)22-37(36)48-34-18-7-12-26(3)40(34)41-27(4)13-8-19-35(41)48/h5-22H,1-4H3
InChIKeyBDFKLLXAFVQJRH-UHFFFAOYSA-N
XLogP11.67
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 159791827
3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377888
5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146238202
2-[9-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155377871
5-[9-[5-(3-cyanophenyl)-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238206
3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377610
4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile
CID 158776967
3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377828
9-[2-(3-cyanophenyl)-4-(2,7-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-2,7-dicarbonitrile
CID 146237938
3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465982
3-[4,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465766
3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377796

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile (CID 160844711) is 3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile is Cc1cccc2c1c1c(C)cccc1n2-c1cc(-c2cccc(C#N)c2)c(C(F)(F)F)cc1-n1c2cccc(C)c2c2c(C)cccc21.
What is the InChIKey of 3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is BDFKLLXAFVQJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F3N3/c1-24-10-5-16-32-38(24)39-25(2)11-6-17-33(39)47(32)36-21-30(29-15-9-14-28(20-29)23-46)31(42(43,44)45)22-37(36)48-34-18-7-12-26(3)40(34)41-27(4)13-8-19-35(41)48/h5-22H,1-4H3.
What are the key properties of 3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 633.72 g/mol, XLogP of 11.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 160844711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).