9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole

C60H36F3N5 — CID 155646802

About 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole

9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole (PubChem CID 155646802) has the molecular formula C60H36F3N5 and a molecular weight of 883.98 g/mol. Its IUPAC name is 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole
• PubChem CID: 155646802
• Molecular Formula: C60H36F3N5
• Molecular Weight: 883.98 g/mol
• Exact Mass: 883.29
• IUPAC Name: 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole
• SMILES: [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5cccc(-c6ccccc6)n5)cc43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc(-c4cccc(-c5ccccc5)n4)cc32)c1
• InChI: InChI=1S/C60H36F3N5/c1-64-43-20-12-19-40(33-43)48-36-59(68-55-28-11-9-22-45(55)47-32-30-42(35-57(47)68)53-26-14-24-51(66-53)39-17-6-3-7-18-39)49(60(61,62)63)37-58(48)67-54-27-10-8-21-44(54)46-31-29-41(34-56(46)67)52-25-13-23-50(65-52)38-15-4-2-5-16-38/h2-37H
• InChIKey: CGIDWVNYENUKML-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 40.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.98
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole?

The IUPAC name of 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole (CID 155646802) is 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole.

What is the SMILES notation for 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole?

The canonical SMILES for 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole is [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5cccc(-c6ccccc6)n5)cc43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc(-c4cccc(-c5ccccc5)n4)cc32)c1.

What is the InChIKey of 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole?

The InChIKey is CGIDWVNYENUKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36F3N5/c1-64-43-20-12-19-40(33-43)48-36-59(68-55-28-11-9-22-45(55)47-32-30-42(35-57(47)68)53-26-14-24-51(66-53)39-17-6-3-7-18-39)49(60(61,62)63)37-58(48)67-54-27-10-8-21-44(54)46-31-29-41(34-56(46)67)52-25-13-23-50(65-52)38-15-4-2-5-16-38/h2-37H.

What are the key properties of 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole?

9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole has a molecular weight of 883.98 g/mol, XLogP of 16.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155646802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).