6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile

C71H38F18N4 — CID 159445304

About 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile

6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 159445304) has the molecular formula C71H38F18N4 and a molecular weight of 1289.08 g/mol. Its IUPAC name is 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 159445304
• Molecular Formula: C71H38F18N4
• Molecular Weight: 1289.08 g/mol
• Exact Mass: 1288.28
• IUPAC Name: 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(C#N)c1-n1c2ccc(-c3ccc(C(F)(F)F)cc3C)cc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
• InChI: InChI=1S/C71H38F18N4/c1-35-8-16-45(36(2)26-35)38-9-21-59-50(28-38)51-30-40(47-18-14-43(67(75,76)77)32-56(47)70(84,85)86)11-22-60(51)92(59)63-25-20-49(64-55(69(81,82)83)6-5-7-58(64)91-4)65(54(63)34-90)93-61-23-10-39(46-17-13-42(27-37(46)3)66(72,73)74)29-52(61)53-31-41(12-24-62(53)93)48-19-15-44(68(78,79)80)33-57(48)71(87,88)89/h5-33H,1-3H3
• InChIKey: WLYZEAYMGUMKHR-UHFFFAOYSA-N
• XLogP: 23.68
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1289.08
LogP ≤ 5	23.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 159445304) is 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(C#N)c1-n1c2ccc(-c3ccc(C(F)(F)F)cc3C)cc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21.

What is the InChIKey of 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is WLYZEAYMGUMKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H38F18N4/c1-35-8-16-45(36(2)26-35)38-9-21-59-50(28-38)51-30-40(47-18-14-43(67(75,76)77)32-56(47)70(84,85)86)11-22-60(51)92(59)63-25-20-49(64-55(69(81,82)83)6-5-7-58(64)91-4)65(54(63)34-90)93-61-23-10-39(46-17-13-42(27-37(46)3)66(72,73)74)29-52(61)53-31-41(12-24-62(53)93)48-19-15-44(68(78,79)80)33-57(48)71(87,88)89/h5-33H,1-3H3.

What are the key properties of 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile?

6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1289.08 g/mol, XLogP of 23.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 159445304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).