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

C51H29F6N3 — CID 134473578

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C51H29F6N3/c52-50(53,54)36-21-22-37(43(28-36)51(55,56)57)40-29-49(60-45-18-10-8-16-39(45)42-26-34(20-24-47(42)60)32-13-5-2-6-14-32)48(27-35(40)30-58)59-44-17-9-7-15-38(44)41-25-33(19-23-46(41)59)31-11-3-1-4-12-31/h1-29H
InChIKeyMIYBSVRQJFQHMO-UHFFFAOYSA-N
MW797.80 g/mol
LogP14.79
Rot. Bonds5

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

2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 134473578) has the molecular formula C51H29F6N3 and a molecular weight of 797.80 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
PubChem CID134473578
Molecular FormulaC51H29F6N3
Molecular Weight797.80 g/mol
Exact Mass797.23
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C51H29F6N3/c52-50(53,54)36-21-22-37(43(28-36)51(55,56)57)40-29-49(60-45-18-10-8-16-39(45)42-26-34(20-24-47(42)60)32-13-5-2-6-14-32)48(27-35(40)30-58)59-44-17-9-7-15-38(44)41-25-33(19-23-46(41)59)31-11-3-1-4-12-31/h1-29H
InChIKeyMIYBSVRQJFQHMO-UHFFFAOYSA-N
XLogP14.79
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.80
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 134473582
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402110
4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419834
4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321386
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[4-[3-cyano-4-[9-[5-cyano-2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]phenyl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 137386518
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 153302899
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516
2-(2,6-diphenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386339
4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499082
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
5-[9-[2-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473751

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile (CID 134473578) is 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is MIYBSVRQJFQHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29F6N3/c52-50(53,54)36-21-22-37(43(28-36)51(55,56)57)40-29-49(60-45-18-10-8-16-39(45)42-26-34(20-24-47(42)60)32-13-5-2-6-14-32)48(27-35(40)30-58)59-44-17-9-7-15-38(44)41-25-33(19-23-46(41)59)31-11-3-1-4-12-31/h1-29H.
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 797.80 g/mol, XLogP of 14.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134473578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).