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

C59H31F6N5 — CID 138499290

IUPAC3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)c2)cc1
InChIInChI=1S/C59H31F6N5/c60-58(61,62)42-20-22-45(52(30-42)59(63,64)65)44-23-21-43(69-53-7-3-1-5-46(53)50-28-40(18-25-55(50)69)38-14-9-35(32-66)10-15-38)31-48(44)49-27-37(34-68)13-24-56(49)70-54-8-4-2-6-47(54)51-29-41(19-26-57(51)70)39-16-11-36(33-67)12-17-39/h1-31H
InChIKeyQPVHEQVXYACGMB-UHFFFAOYSA-N
MW923.92 g/mol
LogP16.20
Rot. Bonds6

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

3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 138499290) has the molecular formula C59H31F6N5 and a molecular weight of 923.92 g/mol. Its IUPAC name is 3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
PubChem CID138499290
Molecular FormulaC59H31F6N5
Molecular Weight923.92 g/mol
Exact Mass923.25
IUPAC Name3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)c2)cc1
InChIInChI=1S/C59H31F6N5/c60-58(61,62)42-20-22-45(52(30-42)59(63,64)65)44-23-21-43(69-53-7-3-1-5-46(53)50-28-40(18-25-55(50)69)38-14-9-35(32-66)10-15-38)31-48(44)49-27-37(34-68)13-24-56(49)70-54-8-4-2-6-47(54)51-29-41(19-26-57(51)70)39-16-11-36(33-67)12-17-39/h1-31H
InChIKeyQPVHEQVXYACGMB-UHFFFAOYSA-N
XLogP16.20
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.92
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499518
4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498833
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 138499904
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138500010
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 138499454
3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 160809972
4-[2-[3-[4-carbazol-9-yl-3-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]-3-(trifluoromethyl)benzonitrile
CID 164744024
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499448
9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 138499801
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499213
4-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499401
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile (CID 138499290) is 3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)c2)cc1.
What is the InChIKey of 3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The InChIKey is QPVHEQVXYACGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H31F6N5/c60-58(61,62)42-20-22-45(52(30-42)59(63,64)65)44-23-21-43(69-53-7-3-1-5-46(53)50-28-40(18-25-55(50)69)38-14-9-35(32-66)10-15-38)31-48(44)49-27-37(34-68)13-24-56(49)70-54-8-4-2-6-47(54)51-29-41(19-26-57(51)70)39-16-11-36(33-67)12-17-39/h1-31H.
What are the key properties of 3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 923.92 g/mol, XLogP of 16.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).