2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile

C43H32F3N3 — CID 158379892

IUPAC2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(C(F)(F)F)cc2C)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C43H32F3N3/c1-24-6-13-37-32(18-24)33-19-25(2)7-14-38(33)48(37)41-17-12-31(30-11-10-29(22-28(30)5)43(44,45)46)42(36(41)23-47)49-39-15-8-26(3)20-34(39)35-21-27(4)9-16-40(35)49/h6-22H,1-5H3
InChIKeyGVQTZSKRFCIZPN-UHFFFAOYSA-N
MW647.74 g/mol
LogP11.98
Rot. Bonds3

About 2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile

2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 158379892) has the molecular formula C43H32F3N3 and a molecular weight of 647.74 g/mol. Its IUPAC name is 2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID158379892
Molecular FormulaC43H32F3N3
Molecular Weight647.74 g/mol
Exact Mass647.25
IUPAC Name2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(C(F)(F)F)cc2C)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C43H32F3N3/c1-24-6-13-37-32(18-24)33-19-25(2)7-14-38(33)48(37)41-17-12-31(30-11-10-29(22-28(30)5)43(44,45)46)42(36(41)23-47)49-39-15-8-26(3)20-34(39)35-21-27(4)9-16-40(35)49/h6-22H,1-5H3
InChIKeyGVQTZSKRFCIZPN-UHFFFAOYSA-N
XLogP11.98
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137368865
2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162611014
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137381734
6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 159445304
2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402136
4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 160559431
3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 138499140
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499304
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 146519991
2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525947
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 142508548

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile (CID 158379892) is 2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(C(F)(F)F)cc2C)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N.
What is the InChIKey of 2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is GVQTZSKRFCIZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F3N3/c1-24-6-13-37-32(18-24)33-19-25(2)7-14-38(33)48(37)41-17-12-31(30-11-10-29(22-28(30)5)43(44,45)46)42(36(41)23-47)49-39-15-8-26(3)20-34(39)35-21-27(4)9-16-40(35)49/h6-22H,1-5H3.
What are the key properties of 2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 647.74 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 158379892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).