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

C41H25F3N4 — CID 159191163

IUPAC2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3c(C)cccc32)c(-n2c3ccccc3c3c(C)cccc32)cc1C#N
InChIInChI=1S/C41H25F3N4/c1-24-11-8-19-34-38(24)27-13-4-6-17-32(27)47(34)36-21-26(23-45)29(40-30(41(42,43)44)15-10-16-31(40)46-3)22-37(36)48-33-18-7-5-14-28(33)39-25(2)12-9-20-35(39)48/h4-22H,1-2H3
InChIKeyPKIPRDHPNRNRNU-UHFFFAOYSA-N
MW630.67 g/mol
LogP11.61
Rot. Bonds3

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

2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile (PubChem CID 159191163) has the molecular formula C41H25F3N4 and a molecular weight of 630.67 g/mol. Its IUPAC name is 2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile
PubChem CID159191163
Molecular FormulaC41H25F3N4
Molecular Weight630.67 g/mol
Exact Mass630.20
IUPAC Name2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3c(C)cccc32)c(-n2c3ccccc3c3c(C)cccc32)cc1C#N
InChIInChI=1S/C41H25F3N4/c1-24-11-8-19-34-38(24)27-13-4-6-17-32(27)47(34)36-21-26(23-45)29(40-30(41(42,43)44)15-10-16-31(40)46-3)22-37(36)48-33-18-7-5-14-28(33)39-25(2)12-9-20-35(39)48/h4-22H,1-2H3
InChIKeyPKIPRDHPNRNRNU-UHFFFAOYSA-N
XLogP11.61
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)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

2,5-bis(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-dimethylcarbazole
CID 158434242
2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 157125890
4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 159441695
4,5-bis[2,7-bis(2-isocyanophenyl)carbazol-9-yl]-2-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2-[9-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[5-isocyano-2-[2-(2-isocyanophenyl)carbazol-9-yl]-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile;3-[9-[5-isocyano-2-[3-(3-isocyanophenyl)carbazol-9-yl]-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;9-[4-isocyano-2-[2-(3-isocyanophenyl)carbazol-9-yl]-5-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-2-(3-isocyanophenyl)carbazole;9-[4-isocyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]-5-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-3-(2-isocyanophenyl)carbazole
CID 160887427
2,5-bis(2-methylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2-methyl-9-[4-(2-methylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 161271850
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
2,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-2-isocyano-5-(2-isocyano-6-methylphenyl)phenyl]-3,6-bis(2-phenyl-3-pyridinyl)carbazole;9-[2-isocyano-5-(2-isocyano-6-methylphenyl)-4-[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]phenyl]-3-(2-phenyl-3-pyridinyl)carbazole
CID 161477407
2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 137393375
2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 157257853
4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 157114048
3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 161451516
4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
CID 146519822

Frequently Asked Questions

What is the IUPAC name of 2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile (CID 159191163) is 2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile is [C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3c(C)cccc32)c(-n2c3ccccc3c3c(C)cccc32)cc1C#N.
What is the InChIKey of 2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile?
The InChIKey is PKIPRDHPNRNRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F3N4/c1-24-11-8-19-34-38(24)27-13-4-6-17-32(27)47(34)36-21-26(23-45)29(40-30(41(42,43)44)15-10-16-31(40)46-3)22-37(36)48-33-18-7-5-14-28(33)39-25(2)12-9-20-35(39)48/h4-22H,1-2H3.
What are the key properties of 2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile?
2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile has a molecular weight of 630.67 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 159191163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).