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

C51H29F6N3 — CID 134287704

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C51H29F6N3/c52-50(53,54)37-25-36(26-38(29-37)51(55,56)57)49-47(59-43-17-9-7-15-39(43)41-27-34(19-21-45(41)59)32-11-3-1-4-12-32)23-31(30-58)24-48(49)60-44-18-10-8-16-40(44)42-28-35(20-22-46(42)60)33-13-5-2-6-14-33/h1-29H
InChIKeyTWTBHMXHEOWFOI-UHFFFAOYSA-N
MW797.80 g/mol
LogP14.79
Rot. Bonds5

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

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 134287704) has the molecular formula C51H29F6N3 and a molecular weight of 797.80 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
PubChem CID134287704
Molecular FormulaC51H29F6N3
Molecular Weight797.80 g/mol
Exact Mass797.23
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C51H29F6N3/c52-50(53,54)37-25-36(26-38(29-37)51(55,56)57)49-47(59-43-17-9-7-15-39(43)41-27-34(19-21-45(41)59)32-11-3-1-4-12-32)23-31(30-58)24-48(49)60-44-18-10-8-16-40(44)42-28-35(20-22-46(42)60)33-13-5-2-6-14-33/h1-29H
InChIKeyTWTBHMXHEOWFOI-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

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
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
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 153302899
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134300604
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382189
3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296253
3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 137386643
3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295696

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile (CID 134287704) is 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is TWTBHMXHEOWFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29F6N3/c52-50(53,54)37-25-36(26-38(29-37)51(55,56)57)49-47(59-43-17-9-7-15-39(43)41-27-34(19-21-45(41)59)32-11-3-1-4-12-32)23-31(30-58)24-48(49)60-44-18-10-8-16-40(44)42-28-35(20-22-46(42)60)33-13-5-2-6-14-33/h1-29H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-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 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134287704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).