4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile

C100H70F6N8 — CID 159440352

IUPAC4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3c(C)c(C)c(C#N)c(C)c3C(F)(F)F)cc2-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c1.[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(C)ccc32)c(-c2ccc(-c3c(C)c(C)c(C#N)c(C)c3C(F)(F)F)cc2-n2c3ccccc3c3cc(C)ccc32)c1
InChIInChI=1S/2C50H35F3N4/c1-28-15-21-44-39(23-28)35-11-7-9-13-42(35)56(44)46-25-33(48-31(4)30(3)41(27-54)32(5)49(48)50(51,52)53)17-19-37(46)38-20-18-34(55-6)26-47(38)57-43-14-10-8-12-36(43)40-24-29(2)16-22-45(40)57;1-28-15-20-44-38(23-28)35-11-7-9-13-42(35)56(44)46-22-18-34(55-6)26-40(46)37-19-17-33(48-31(4)30(3)41(27-54)32(5)49(48)50(51,52)53)25-47(37)57-43-14-10-8-12-36(43)39-24-29(2)16-21-45(39)57/h2*7-26H,1-5H3
InChIKeyLSCAKRWSQXMLRR-UHFFFAOYSA-N
MW1497.70 g/mol
LogP28.40
Rot. Bonds8

About 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile

4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile (PubChem CID 159440352) has the molecular formula C100H70F6N8 and a molecular weight of 1497.70 g/mol. Its IUPAC name is 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile
PubChem CID159440352
Molecular FormulaC100H70F6N8
Molecular Weight1497.70 g/mol
Exact Mass1496.56
IUPAC Name4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3c(C)c(C)c(C#N)c(C)c3C(F)(F)F)cc2-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c1.[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(C)ccc32)c(-c2ccc(-c3c(C)c(C)c(C#N)c(C)c3C(F)(F)F)cc2-n2c3ccccc3c3cc(C)ccc32)c1
InChIInChI=1S/2C50H35F3N4/c1-28-15-21-44-39(23-28)35-11-7-9-13-42(35)56(44)46-25-33(48-31(4)30(3)41(27-54)32(5)49(48)50(51,52)53)17-19-37(46)38-20-18-34(55-6)26-47(38)57-43-14-10-8-12-36(43)40-24-29(2)16-22-45(40)57;1-28-15-20-44-38(23-28)35-11-7-9-13-42(35)56(44)46-22-18-34(55-6)26-40(46)37-19-17-33(48-31(4)30(3)41(27-54)32(5)49(48)50(51,52)53)25-47(37)57-43-14-10-8-12-36(43)39-24-29(2)16-21-45(39)57/h2*7-26H,1-5H3
InChIKeyLSCAKRWSQXMLRR-UHFFFAOYSA-N
XLogP28.40
TPSA76.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001497.70
LogP ≤ 528.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole;9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[5-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole
CID 158761736
9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole
CID 160809909
2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile
CID 159432219
3-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(3-methylcarbazol-9-yl)benzonitrile;9-[4-[2-isocyano-6-(trifluoromethyl)phenyl]-3-(3-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-3-methylcarbazole
CID 161426820
4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 158694416
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile;9-[5-cyano-2-[2-(3,6-diisocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole-3,6-dicarbonitrile;9-[5-cyano-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158525517
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603953
9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2-methylphenyl)carbazole;9-[2-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3-methylphenyl)carbazole;9-[2-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole;3-[3-(2-methylphenyl)carbazol-9-yl]-4-[2-[3-(2-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile;3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile;3-[3-(4-methylphenyl)carbazol-9-yl]-4-[2-[3-(4-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161437882
9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2-methylphenyl)carbazole;9-[2-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3-methylphenyl)carbazole;9-[2-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole;3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile;3-[3-(4-methylphenyl)carbazol-9-yl]-4-[2-[3-(4-methylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159452024
9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-isocyanophenyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole;9-[2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-isocyanophenyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-isocyanophenyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole
CID 160737686
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile;9-[2-[4-cyano-2-(3-cyano-6-isocyanocarbazol-9-yl)phenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[5-cyano-2-[2-(3-isocyanocarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 162068122
2-carbazol-9-yl-4-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]benzonitrile
CID 155604302

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile (CID 159440352) is 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3c(C)c(C)c(C#N)c(C)c3C(F)(F)F)cc2-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c1.[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(C)ccc32)c(-c2ccc(-c3c(C)c(C)c(C#N)c(C)c3C(F)(F)F)cc2-n2c3ccccc3c3cc(C)ccc32)c1.
What is the InChIKey of 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is LSCAKRWSQXMLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H35F3N4/c1-28-15-21-44-39(23-28)35-11-7-9-13-42(35)56(44)46-25-33(48-31(4)30(3)41(27-54)32(5)49(48)50(51,52)53)17-19-37(46)38-20-18-34(55-6)26-47(38)57-43-14-10-8-12-36(43)40-24-29(2)16-22-45(40)57;1-28-15-20-44-38(23-28)35-11-7-9-13-42(35)56(44)46-22-18-34(55-6)26-40(46)37-19-17-33(48-31(4)30(3)41(27-54)32(5)49(48)50(51,52)53)25-47(37)57-43-14-10-8-12-36(43)39-24-29(2)16-21-45(39)57/h2*7-26H,1-5H3.
What are the key properties of 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile?
4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 1497.70 g/mol, XLogP of 28.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 159440352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).