9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole

C57H36F3N3 — CID 158217154

About 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole

9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole (PubChem CID 158217154) has the molecular formula C57H36F3N3 and a molecular weight of 819.93 g/mol. Its IUPAC name is 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
• PubChem CID: 158217154
• Molecular Formula: C57H36F3N3
• Molecular Weight: 819.93 g/mol
• Exact Mass: 819.29
• IUPAC Name: 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1-c1cc(-c2cc(C)cc(C(F)(F)F)c2)ccc1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C57H36F3N3/c1-36-29-42(31-43(30-36)57(58,59)60)41-23-28-56(63-53-20-12-10-18-46(53)49-33-40(22-27-55(49)63)38-15-7-4-8-16-38)50(34-41)47-35-44(24-25-51(47)61-2)62-52-19-11-9-17-45(52)48-32-39(21-26-54(48)62)37-13-5-3-6-14-37/h3-35H,1H3
• InChIKey: XODRETIHQNLXEX-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.93
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The IUPAC name of 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole (CID 158217154) is 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole.

What is the SMILES notation for 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The canonical SMILES for 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1-c1cc(-c2cc(C)cc(C(F)(F)F)c2)ccc1-n1c2ccccc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The InChIKey is XODRETIHQNLXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36F3N3/c1-36-29-42(31-43(30-36)57(58,59)60)41-23-28-56(63-53-20-12-10-18-46(53)49-33-40(22-27-55(49)63)38-15-7-4-8-16-38)50(34-41)47-35-44(24-25-51(47)61-2)62-52-19-11-9-17-45(52)48-32-39(21-26-54(48)62)37-13-5-3-6-14-37/h3-35H,1H3.

What are the key properties of 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole has a molecular weight of 819.93 g/mol, XLogP of 16.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole is sourced from PubChem (CID 158217154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).