4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile

C42H30F3N3 — CID 162610904

IUPAC4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c3ccc(C)cc3n(-c3cc(C#N)c(-c4cccc(C(F)(F)F)c4)cc3-n3c4cc(C)ccc4c4ccc(C)cc43)c2c1
InChIInChI=1S/C42H30F3N3/c1-24-8-12-31-32-13-9-25(2)17-37(32)47(36(31)16-24)40-21-29(23-46)35(28-6-5-7-30(20-28)42(43,44)45)22-41(40)48-38-18-26(3)10-14-33(38)34-15-11-27(4)19-39(34)48/h5-22H,1-4H3
InChIKeyATSRHTUSQLVBKP-UHFFFAOYSA-N
MW633.72 g/mol
LogP11.67
Rot. Bonds3

About 4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile

4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 162610904) has the molecular formula C42H30F3N3 and a molecular weight of 633.72 g/mol. Its IUPAC name is 4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID162610904
Molecular FormulaC42H30F3N3
Molecular Weight633.72 g/mol
Exact Mass633.24
IUPAC Name4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c3ccc(C)cc3n(-c3cc(C#N)c(-c4cccc(C(F)(F)F)c4)cc3-n3c4cc(C)ccc4c4ccc(C)cc43)c2c1
InChIInChI=1S/C42H30F3N3/c1-24-8-12-31-32-13-9-25(2)17-37(32)47(36(31)16-24)40-21-29(23-46)35(28-6-5-7-30(20-28)42(43,44)45)22-41(40)48-38-18-26(3)10-14-33(38)34-15-11-27(4)19-39(34)48/h5-22H,1-4H3
InChIKeyATSRHTUSQLVBKP-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

2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162611014
9-[2-cyano-4-(2,7-dicyanocarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 142502036
4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295751
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386514
4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501862
4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 147090698
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134302143
2-(4-methylphenyl)-9-[2-[2-(4-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 162610922
2-(2,6-dimethyl-4-pyridinyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 134292728
4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134292984

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile (CID 162610904) is 4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc2c3ccc(C)cc3n(-c3cc(C#N)c(-c4cccc(C(F)(F)F)c4)cc3-n3c4cc(C)ccc4c4ccc(C)cc43)c2c1.
What is the InChIKey of 4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is ATSRHTUSQLVBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F3N3/c1-24-8-12-31-32-13-9-25(2)17-37(32)47(36(31)16-24)40-21-29(23-46)35(28-6-5-7-30(20-28)42(43,44)45)22-41(40)48-38-18-26(3)10-14-33(38)34-15-11-27(4)19-39(34)48/h5-22H,1-4H3.
What are the key properties of 4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(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 4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 162610904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).