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

C70H42F12N4 — CID 159848042

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

2-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 159848042) has the molecular formula C70H42F12N4 and a molecular weight of 1167.11 g/mol. Its IUPAC name is 2-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
• PubChem CID: 159848042
• Molecular Formula: C70H42F12N4
• Molecular Weight: 1167.11 g/mol
• Exact Mass: 1166.32
• IUPAC Name: 2-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccc(-c4cc(C)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1-c1cc(-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C(F)(F)F)c4)ccc32)ccc1C#N
• InChI: InChI=1S/C70H42F12N4/c1-37-18-38(2)20-46(19-37)41-7-14-63-58(29-41)59-30-42(47-21-39(3)23-50(25-47)67(71,72)73)8-15-64(59)85(63)54-11-6-45(36-83)56(34-54)57-35-55(12-13-62(57)84-5)86-65-16-9-43(48-22-40(4)24-51(26-48)68(74,75)76)31-60(65)61-32-44(10-17-66(61)86)49-27-52(69(77,78)79)33-53(28-49)70(80,81)82/h6-35H,1-4H3
• InChIKey: UCEBBXVUMVMWGJ-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-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

The IUPAC name of 2-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 159848042) is 2-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 2-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccc(-c4cc(C)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1-c1cc(-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C(F)(F)F)c4)ccc32)ccc1C#N.

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

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

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

2-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(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-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 159848042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).