2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile

C42H30F3N3 — CID 162611014

IUPAC2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c3ccc(C)cc3n(-c3ccc(-c4cccc(C(F)(F)F)c4)c(-n4c5cc(C)ccc5c5ccc(C)cc54)c3C#N)c2c1
InChIInChI=1S/C42H30F3N3/c1-24-8-12-31-32-13-9-25(2)19-38(32)47(37(31)18-24)36-17-16-30(28-6-5-7-29(22-28)42(43,44)45)41(35(36)23-46)48-39-20-26(3)10-14-33(39)34-15-11-27(4)21-40(34)48/h5-22H,1-4H3
InChIKeyZZROJLACIPWHKV-UHFFFAOYSA-N
MW633.72 g/mol
LogP11.67
Rot. Bonds3

About 2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile

2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 162611014) has the molecular formula C42H30F3N3 and a molecular weight of 633.72 g/mol. Its IUPAC name is 2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID162611014
Molecular FormulaC42H30F3N3
Molecular Weight633.72 g/mol
Exact Mass633.24
IUPAC Name2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c3ccc(C)cc3n(-c3ccc(-c4cccc(C(F)(F)F)c4)c(-n4c5cc(C)ccc5c5ccc(C)cc54)c3C#N)c2c1
InChIInChI=1S/C42H30F3N3/c1-24-8-12-31-32-13-9-25(2)19-38(32)47(37(31)18-24)36-17-16-30(28-6-5-7-29(22-28)42(43,44)45)41(35(36)23-46)48-39-20-26(3)10-14-33(39)34-15-11-27(4)21-40(34)48/h5-22H,1-4H3
InChIKeyZZROJLACIPWHKV-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

4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162610904
2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
CID 158379892
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 142508548
3-(3-cyanophenyl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 146238082
2,6-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-cyanophenyl)benzonitrile
CID 155377775
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381579
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427685
2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427639
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137368865
2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427397

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile (CID 162611014) is 2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc2c3ccc(C)cc3n(-c3ccc(-c4cccc(C(F)(F)F)c4)c(-n4c5cc(C)ccc5c5ccc(C)cc54)c3C#N)c2c1.
What is the InChIKey of 2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is ZZROJLACIPWHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F3N3/c1-24-8-12-31-32-13-9-25(2)19-38(32)47(37(31)18-24)36-17-16-30(28-6-5-7-29(22-28)42(43,44)45)41(35(36)23-46)48-39-20-26(3)10-14-33(39)34-15-11-27(4)21-40(34)48/h5-22H,1-4H3.
What are the key properties of 2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[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 2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 162611014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).