2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile

C172H99F18N13 — CID 160593949

IUPAC2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C(F)(F)F)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccccc2C(F)(F)F)c1.N#Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2C(F)(F)F)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1C(F)(F)F.[C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1c(-c2ccccc2C(F)(F)F)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C62H35F6N5.2C55H32F6N4/c1-70-54-27-15-12-22-45(54)41-29-31-58-49(33-41)48-32-40(44-21-9-8-20-42(44)37-69)28-30-57(48)73(58)59-50(46-23-10-13-25-52(46)61(63,64)65)34-43(35-51(59)47-24-11-14-26-53(47)62(66,67)68)60-71-55(38-16-4-2-5-17-38)36-56(72-60)39-18-6-3-7-19-39;56-54(57,58)46-23-10-7-20-40(46)44-30-39(53-63-48(35-15-3-1-4-16-35)32-49(64-53)36-17-5-2-6-18-36)31-45(41-21-8-11-24-47(41)55(59,60)61)52(44)65-50-25-12-9-22-42(50)43-29-38(26-27-51(43)65)37-19-13-14-34(28-37)33-62;56-54(57,58)46-24-12-9-21-40(46)44-30-38(53-63-48(34-15-3-1-4-16-34)32-49(64-53)35-17-5-2-6-18-35)31-45(41-22-10-13-25-47(41)55(59,60)61)52(44)65-50-26-14-11-23-42(50)43-29-36(27-28-51(43)65)39-20-8-7-19-37(39)33-62/h2-36H;2*1-32H
InChIKeyRDJQJRDHCKTUIT-UHFFFAOYSA-N
MW2689.74 g/mol
LogP48.67
Rot. Bonds22

About 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile

2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 160593949) has the molecular formula C172H99F18N13 and a molecular weight of 2689.74 g/mol. Its IUPAC name is 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
PubChem CID160593949
Molecular FormulaC172H99F18N13
Molecular Weight2689.74 g/mol
Exact Mass2687.79
IUPAC Name2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C(F)(F)F)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccccc2C(F)(F)F)c1.N#Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2C(F)(F)F)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1C(F)(F)F.[C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1c(-c2ccccc2C(F)(F)F)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C62H35F6N5.2C55H32F6N4/c1-70-54-27-15-12-22-45(54)41-29-31-58-49(33-41)48-32-40(44-21-9-8-20-42(44)37-69)28-30-57(48)73(58)59-50(46-23-10-13-25-52(46)61(63,64)65)34-43(35-51(59)47-24-11-14-26-53(47)62(66,67)68)60-71-55(38-16-4-2-5-17-38)36-56(72-60)39-18-6-3-7-19-39;56-54(57,58)46-23-10-7-20-40(46)44-30-39(53-63-48(35-15-3-1-4-16-35)32-49(64-53)36-17-5-2-6-18-36)31-45(41-21-8-11-24-47(41)55(59,60)61)52(44)65-50-25-12-9-22-42(50)43-29-38(26-27-51(43)65)37-19-13-14-34(28-37)33-62;56-54(57,58)46-24-12-9-21-40(46)44-30-38(53-63-48(34-15-3-1-4-16-34)32-49(64-53)35-17-5-2-6-18-35)31-45(41-22-10-13-25-47(41)55(59,60)61)52(44)65-50-26-14-11-23-42(50)43-29-36(27-28-51(43)65)39-20-8-7-19-37(39)33-62/h2-36H;2*1-32H
InChIKeyRDJQJRDHCKTUIT-UHFFFAOYSA-N
XLogP48.67
TPSA167.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002689.74
LogP ≤ 548.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile with MolForge

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Related Compounds

4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 155656739
2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile
CID 155656586
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile
CID 155656805
2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 155656677
2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447205
2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 161043116
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile
CID 155656599
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile
CID 155447056
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3-methylphenyl)carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole
CID 160611449
2-[9-[2-[2-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile;3-[9-[2-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile;3-[9-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile
CID 157378710
3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155447455
3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656612

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?
The IUPAC name of 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile (CID 160593949) is 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile.
What is the SMILES notation for 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?
The canonical SMILES for 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C(F)(F)F)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccccc2C(F)(F)F)c1.N#Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2C(F)(F)F)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1C(F)(F)F.[C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1c(-c2ccccc2C(F)(F)F)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?
The InChIKey is RDJQJRDHCKTUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H35F6N5.2C55H32F6N4/c1-70-54-27-15-12-22-45(54)41-29-31-58-49(33-41)48-32-40(44-21-9-8-20-42(44)37-69)28-30-57(48)73(58)59-50(46-23-10-13-25-52(46)61(63,64)65)34-43(35-51(59)47-24-11-14-26-53(47)62(66,67)68)60-71-55(38-16-4-2-5-17-38)36-56(72-60)39-18-6-3-7-19-39;56-54(57,58)46-23-10-7-20-40(46)44-30-39(53-63-48(35-15-3-1-4-16-35)32-49(64-53)36-17-5-2-6-18-36)31-45(41-21-8-11-24-47(41)55(59,60)61)52(44)65-50-25-12-9-22-42(50)43-29-38(26-27-51(43)65)37-19-13-14-34(28-37)33-62;56-54(57,58)46-24-12-9-21-40(46)44-30-38(53-63-48(34-15-3-1-4-16-34)32-49(64-53)35-17-5-2-6-18-35)31-45(41-22-10-13-25-47(41)55(59,60)61)52(44)65-50-26-14-11-23-42(50)43-29-36(27-28-51(43)65)39-20-8-7-19-37(39)33-62/h2-36H;2*1-32H.
What are the key properties of 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?
2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 2689.74 g/mol, XLogP of 48.67, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 160593949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).