2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile

C71H53F3N4 — CID 153302718

About 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile

2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 153302718) has the molecular formula C71H53F3N4 and a molecular weight of 1019.23 g/mol. Its IUPAC name is 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 153302718
• Molecular Formula: C71H53F3N4
• Molecular Weight: 1019.23 g/mol
• Exact Mass: 1018.42
• IUPAC Name: 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3cc(-c4cc(C)cc(C)c4)ccc3c3ccc(-c4cc(C)cc(C)c4)cc32)c(-n2c3cc(-c4cc(C)cc(C)c4)ccc3c3ccc(-c4cc(C)cc(C)c4)cc32)cc1-c1ccc(C(F)(F)F)cc1C#N
• InChI: InChI=1S/C71H53F3N4/c1-40-20-41(2)25-52(24-40)48-10-15-59-60-16-11-49(53-26-42(3)21-43(4)27-53)34-66(60)77(65(59)33-48)69-37-63(58-19-14-57(71(72,73)74)32-56(58)39-75)64(76-9)38-70(69)78-67-35-50(54-28-44(5)22-45(6)29-54)12-17-61(67)62-18-13-51(36-68(62)78)55-30-46(7)23-47(8)31-55/h10-38H,1-8H3
• InChIKey: KALGYXPGQICIDP-UHFFFAOYSA-N
• XLogP: 20.12
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.23
LogP ≤ 5	20.12
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-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile?

The IUPAC name of 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (CID 153302718) is 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile?

The canonical SMILES for 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is [C-]#[N+]c1cc(-n2c3cc(-c4cc(C)cc(C)c4)ccc3c3ccc(-c4cc(C)cc(C)c4)cc32)c(-n2c3cc(-c4cc(C)cc(C)c4)ccc3c3ccc(-c4cc(C)cc(C)c4)cc32)cc1-c1ccc(C(F)(F)F)cc1C#N.

What is the InChIKey of 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile?

The InChIKey is KALGYXPGQICIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H53F3N4/c1-40-20-41(2)25-52(24-40)48-10-15-59-60-16-11-49(53-26-42(3)21-43(4)27-53)34-66(60)77(65(59)33-48)69-37-63(58-19-14-57(71(72,73)74)32-56(58)39-75)64(76-9)38-70(69)78-67-35-50(54-28-44(5)22-45(6)29-54)12-17-61(67)62-18-13-51(36-68(62)78)55-30-46(7)23-47(8)31-55/h10-38H,1-8H3.

What are the key properties of 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile?

2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 1019.23 g/mol, XLogP of 20.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153302718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).