3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile

C42H30F3N3 — CID 146238069

IUPAC3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c3ccc(C)cc3n(-c3cc(C(F)(F)F)cc(-n4c5cc(C)ccc5c5ccc(C)cc54)c3-c3cccc(C#N)c3)c2c1
InChIInChI=1S/C42H30F3N3/c1-24-8-12-31-32-13-9-25(2)17-36(32)47(35(31)16-24)39-21-30(42(43,44)45)22-40(41(39)29-7-5-6-28(20-29)23-46)48-37-18-26(3)10-14-33(37)34-15-11-27(4)19-38(34)48/h5-22H,1-4H3
InChIKeyDMSPLYVHKREGQA-UHFFFAOYSA-N
MW633.72 g/mol
LogP11.67
Rot. Bonds3

About 3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile

3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146238069) has the molecular formula C42H30F3N3 and a molecular weight of 633.72 g/mol. Its IUPAC name is 3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID146238069
Molecular FormulaC42H30F3N3
Molecular Weight633.72 g/mol
Exact Mass633.24
IUPAC Name3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c3ccc(C)cc3n(-c3cc(C(F)(F)F)cc(-n4c5cc(C)ccc5c5ccc(C)cc54)c3-c3cccc(C#N)c3)c2c1
InChIInChI=1S/C42H30F3N3/c1-24-8-12-31-32-13-9-25(2)17-36(32)47(35(31)16-24)39-21-30(42(43,44)45)22-40(41(39)29-7-5-6-28(20-29)23-46)48-37-18-26(3)10-14-33(37)34-15-11-27(4)19-38(34)48/h5-22H,1-4H3
InChIKeyDMSPLYVHKREGQA-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-[2,6-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238220
9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
CID 146238098
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 142465716
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
9-[3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,7-bis(4-methylphenyl)carbazole
CID 162571765
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 154040956
3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238208
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 161042465
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile (CID 146238069) is 3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc2c3ccc(C)cc3n(-c3cc(C(F)(F)F)cc(-n4c5cc(C)ccc5c5ccc(C)cc54)c3-c3cccc(C#N)c3)c2c1.
What is the InChIKey of 3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is DMSPLYVHKREGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F3N3/c1-24-8-12-31-32-13-9-25(2)17-36(32)47(35(31)16-24)39-21-30(42(43,44)45)22-40(41(39)29-7-5-6-28(20-29)23-46)48-37-18-26(3)10-14-33(37)34-15-11-27(4)19-38(34)48/h5-22H,1-4H3.
What are the key properties of 3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(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-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146238069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).