3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile

C57H33F6N3 — CID 138500021

IUPAC3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C57H33F6N3/c58-56(59,60)47-18-11-19-48(57(61,62)63)55(47)40-25-29-54(66-50-21-10-8-17-42(50)45-32-39(24-28-53(45)66)37-14-5-2-6-15-37)46(33-40)43-30-35(34-64)22-26-51(43)65-49-20-9-7-16-41(49)44-31-38(23-27-52(44)65)36-12-3-1-4-13-36/h1-33H
InChIKeyMPLDWGLYSSONHX-UHFFFAOYSA-N
MW873.90 g/mol
LogP16.46
Rot. Bonds6

About 3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile

3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 138500021) has the molecular formula C57H33F6N3 and a molecular weight of 873.90 g/mol. Its IUPAC name is 3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
PubChem CID138500021
Molecular FormulaC57H33F6N3
Molecular Weight873.90 g/mol
Exact Mass873.26
IUPAC Name3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C57H33F6N3/c58-56(59,60)47-18-11-19-48(57(61,62)63)55(47)40-25-29-54(66-50-21-10-8-17-42(50)45-32-39(24-28-53(45)66)37-14-5-2-6-15-37)46(33-40)43-30-35(34-64)22-26-51(43)65-49-20-9-7-16-41(49)44-31-38(23-27-52(44)65)36-12-3-1-4-13-36/h1-33H
InChIKeyMPLDWGLYSSONHX-UHFFFAOYSA-N
XLogP16.46
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.90
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498988
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498857
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 138499752
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 138499425
4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159565903
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499548
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499755
4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499420
3-[9-[2-[2-[3-(3-cyanophenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 138554404
9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 147568777
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-[2-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035208

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile (CID 138500021) is 3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1.
What is the InChIKey of 3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is MPLDWGLYSSONHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33F6N3/c58-56(59,60)47-18-11-19-48(57(61,62)63)55(47)40-25-29-54(66-50-21-10-8-17-42(50)45-32-39(24-28-53(45)66)37-14-5-2-6-15-37)46(33-40)43-30-35(34-64)22-26-51(43)65-49-20-9-7-16-41(49)44-31-38(23-27-52(44)65)36-12-3-1-4-13-36/h1-33H.
What are the key properties of 3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile?
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 873.90 g/mol, XLogP of 16.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138500021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).