2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile

C70H42F12N4 — CID 160872342

About 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile

2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 160872342) has the molecular formula C70H42F12N4 and a molecular weight of 1167.11 g/mol. Its IUPAC name is 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
• PubChem CID: 160872342
• Molecular Formula: C70H42F12N4
• Molecular Weight: 1167.11 g/mol
• Exact Mass: 1166.32
• IUPAC Name: 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)cc1-c1cc(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C(F)(F)F)ccc32)ccc1C#N
• InChI: InChI=1S/C70H42F12N4/c1-37-6-17-50(39(3)26-37)41-9-22-63-56(29-41)58-31-43(52-18-7-38(2)27-60(52)69(77,78)79)11-24-65(58)85(63)48-15-8-45(36-83)54(34-48)55-35-49(16-21-62(55)84-5)86-64-23-10-42(51-19-13-46(28-40(51)4)67(71,72)73)30-57(64)59-32-44(12-25-66(59)86)53-20-14-47(68(74,75)76)33-61(53)70(80,81)82/h6-35H,1-4H3
• InChIKey: XWLWPTOOURNHGV-UHFFFAOYSA-N
• XLogP: 21.95
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.11
LogP ≤ 5	21.95
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 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

The IUPAC name of 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 160872342) is 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

What is the SMILES notation for 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

The canonical SMILES for 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)cc1-c1cc(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C(F)(F)F)ccc32)ccc1C#N.

What is the InChIKey of 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

The InChIKey is XWLWPTOOURNHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42F12N4/c1-37-6-17-50(39(3)26-37)41-9-22-63-56(29-41)58-31-43(52-18-7-38(2)27-60(52)69(77,78)79)11-24-65(58)85(63)48-15-8-45(36-83)54(34-48)55-35-49(16-21-62(55)84-5)86-64-23-10-42(51-19-13-46(28-40(51)4)67(71,72)73)30-57(64)59-32-44(12-25-66(59)86)53-20-14-47(68(74,75)76)33-61(53)70(80,81)82/h6-35H,1-4H3.

What are the key properties of 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 1167.11 g/mol, XLogP of 21.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(2,4-dimethylphenyl)-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 160872342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).