2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile

C49H28F3N5 — CID 155446470

IUPAC2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2C#N)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C49H28F3N5/c50-49(51,52)36-23-24-46-40(27-36)39-21-11-12-22-45(39)57(46)47-41(37-19-9-7-17-33(37)29-53)25-35(26-42(47)38-20-10-8-18-34(38)30-54)48-55-43(31-13-3-1-4-14-31)28-44(56-48)32-15-5-2-6-16-32/h1-28H
InChIKeyFMUABEDJFIDMDN-UHFFFAOYSA-N
MW743.79 g/mol
LogP12.67
Rot. Bonds6

About 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile

2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 155446470) has the molecular formula C49H28F3N5 and a molecular weight of 743.79 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
PubChem CID155446470
Molecular FormulaC49H28F3N5
Molecular Weight743.79 g/mol
Exact Mass743.23
IUPAC Name2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2C#N)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C49H28F3N5/c50-49(51,52)36-23-24-46-40(27-36)39-21-11-12-22-45(39)57(46)47-41(37-19-9-7-17-33(37)29-53)25-35(26-42(47)38-20-10-8-18-34(38)30-54)48-55-43(31-13-3-1-4-14-31)28-44(56-48)32-15-5-2-6-16-32/h1-28H
InChIKeyFMUABEDJFIDMDN-UHFFFAOYSA-N
XLogP12.67
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.79
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
CID 153260817
9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 159626561
2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 161043116
4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155447090
2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 155447170
4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446450
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole
CID 155446598
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155447531
2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 156511664
9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)carbazole
CID 155462877
9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
CID 156511431
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155446592

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile?
The IUPAC name of 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile (CID 155446470) is 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2C#N)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile?
The InChIKey is FMUABEDJFIDMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28F3N5/c50-49(51,52)36-23-24-46-40(27-36)39-21-11-12-22-45(39)57(46)47-41(37-19-9-7-17-33(37)29-53)25-35(26-42(47)38-20-10-8-18-34(38)30-54)48-55-43(31-13-3-1-4-14-31)28-44(56-48)32-15-5-2-6-16-32/h1-28H.
What are the key properties of 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile?
2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 743.79 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 155446470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).