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

C61H35F3N6 — CID 137386762

IUPAC4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5cccc(-c6ccccc6)n5)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C61H35F3N6/c62-61(63,64)45-30-38(36-65)29-43(31-45)48-35-59(69-55-23-9-7-17-46(55)49-32-41(25-27-57(49)69)53-21-11-19-51(67-53)39-13-3-1-4-14-39)44(37-66)34-60(48)70-56-24-10-8-18-47(56)50-33-42(26-28-58(50)70)54-22-12-20-52(68-54)40-15-5-2-6-16-40/h1-35H
InChIKeyFOQACZQUMROCIR-UHFFFAOYSA-N
MW908.99 g/mol
LogP15.77
Rot. Bonds7

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

4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile (PubChem CID 137386762) has the molecular formula C61H35F3N6 and a molecular weight of 908.99 g/mol. Its IUPAC name is 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
PubChem CID137386762
Molecular FormulaC61H35F3N6
Molecular Weight908.99 g/mol
Exact Mass908.29
IUPAC Name4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5cccc(-c6ccccc6)n5)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C61H35F3N6/c62-61(63,64)45-30-38(36-65)29-43(31-45)48-35-59(69-55-23-9-7-17-46(55)49-32-41(25-27-57(49)69)53-21-11-19-51(67-53)39-13-3-1-4-14-39)44(37-66)34-60(48)70-56-24-10-8-18-47(56)50-33-42(26-28-58(50)70)54-22-12-20-52(68-54)40-15-5-2-6-16-40/h1-35H
InChIKeyFOQACZQUMROCIR-UHFFFAOYSA-N
XLogP15.77
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.99
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723
2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501945
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 137386784
5-[9-[2-cyano-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]-5-(6-phenyl-2-pyridinyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155216463
4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386904
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137386760
5-[9-[4-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134300579
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302142
3-[4,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465766
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile (CID 137386762) is 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5cccc(-c6ccccc6)n5)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile?
The InChIKey is FOQACZQUMROCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35F3N6/c62-61(63,64)45-30-38(36-65)29-43(31-45)48-35-59(69-55-23-9-7-17-46(55)49-32-41(25-27-57(49)69)53-21-11-19-51(67-53)39-13-3-1-4-14-39)44(37-66)34-60(48)70-56-24-10-8-18-47(56)50-33-42(26-28-58(50)70)54-22-12-20-52(68-54)40-15-5-2-6-16-40/h1-35H.
What are the key properties of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile?
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile has a molecular weight of 908.99 g/mol, XLogP of 15.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137386762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).