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

C51H29F3N4 — CID 153302899

IUPAC4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(C(F)(F)F)cc2C#N)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C51H29F3N4/c52-51(53,54)38-21-22-39(37(27-38)31-56)50-48(57-44-17-9-7-15-40(44)42-28-35(19-23-46(42)57)33-11-3-1-4-12-33)25-32(30-55)26-49(50)58-45-18-10-8-16-41(45)43-29-36(20-24-47(43)58)34-13-5-2-6-14-34/h1-29H
InChIKeyKRYWNVIDLYGWRN-UHFFFAOYSA-N
MW754.82 g/mol
LogP13.64
Rot. Bonds5

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

4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 153302899) has the molecular formula C51H29F3N4 and a molecular weight of 754.82 g/mol. Its IUPAC name is 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
PubChem CID153302899
Molecular FormulaC51H29F3N4
Molecular Weight754.82 g/mol
Exact Mass754.23
IUPAC Name4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(C(F)(F)F)cc2C#N)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C51H29F3N4/c52-51(53,54)38-21-22-39(37(27-38)31-56)50-48(57-44-17-9-7-15-40(44)42-28-35(19-23-46(42)57)33-11-3-1-4-12-33)25-32(30-55)26-49(50)58-45-18-10-8-16-41(45)43-29-36(20-24-47(43)58)34-13-5-2-6-14-34/h1-29H
InChIKeyKRYWNVIDLYGWRN-UHFFFAOYSA-N
XLogP13.64
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.82
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 147689508
3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 154040624
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303084
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134473578
4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 147357350
4-[3-(2-carbazol-9-yl-5-cyanophenyl)carbazol-9-yl]-3-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 164743997
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609082
3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
CID 159127547
3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525922

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile (CID 153302899) is 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(C(F)(F)F)cc2C#N)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1.
What is the InChIKey of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is KRYWNVIDLYGWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29F3N4/c52-51(53,54)38-21-22-39(37(27-38)31-56)50-48(57-44-17-9-7-15-40(44)42-28-35(19-23-46(42)57)33-11-3-1-4-12-33)25-32(30-55)26-49(50)58-45-18-10-8-16-41(45)43-29-36(20-24-47(43)58)34-13-5-2-6-14-34/h1-29H.
What are the key properties of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 754.82 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 153302899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).