12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole

C62H36F3N5 — CID 155646868

About 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole

12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole (PubChem CID 155646868) has the molecular formula C62H36F3N5 and a molecular weight of 908.00 g/mol. Its IUPAC name is 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
• PubChem CID: 155646868
• Molecular Formula: C62H36F3N5
• Molecular Weight: 908.00 g/mol
• Exact Mass: 907.29
• IUPAC Name: 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1
• InChI: InChI=1S/C62H36F3N5/c1-66-39-18-16-17-38(37-39)42-31-36-55(69-49-27-12-8-23-43(49)45-32-34-53-56(59(45)69)47-25-10-14-29-51(47)67(53)40-19-4-2-5-20-40)58(62(63,64)65)61(42)70-50-28-13-9-24-44(50)46-33-35-54-57(60(46)70)48-26-11-15-30-52(48)68(54)41-21-6-3-7-22-41/h2-37H
• InChIKey: UAHZEVWRXHSNMJ-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 24.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.00
LogP ≤ 5	17.31
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 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole?

The IUPAC name of 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole (CID 155646868) is 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole.

What is the SMILES notation for 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole?

The canonical SMILES for 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole is [C-]#[N+]c1cccc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1.

What is the InChIKey of 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole?

The InChIKey is UAHZEVWRXHSNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36F3N5/c1-66-39-18-16-17-38(37-39)42-31-36-55(69-49-27-12-8-23-43(49)45-32-34-53-56(59(45)69)47-25-10-14-29-51(47)67(53)40-19-4-2-5-20-40)58(62(63,64)65)61(42)70-50-28-13-9-24-44(50)46-33-35-54-57(60(46)70)48-26-11-15-30-52(48)68(54)41-21-6-3-7-22-41/h2-37H.

What are the key properties of 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole?

12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole has a molecular weight of 908.00 g/mol, XLogP of 17.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 155646868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).