5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine

C64H40N12 — CID 154597734

About 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine

5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine (PubChem CID 154597734) has the molecular formula C64H40N12 and a molecular weight of 977.11 g/mol. Its IUPAC name is 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine.

Molecular Properties

• Compound Name: 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine
• PubChem CID: 154597734
• Molecular Formula: C64H40N12
• Molecular Weight: 977.11 g/mol
• Exact Mass: 976.35
• IUPAC Name: 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine
• SMILES: [C-]#[N+]c1ccc2c(c1)N(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1ccccc1N2c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C64H40N12/c1-65-49-37-39-54-55(41-49)76(64-73-60(46-30-16-6-17-31-46)70-61(74-64)47-32-18-7-19-33-47)53-35-21-20-34-52(53)75(54)51-38-36-48(62-68-56(42-22-8-2-9-23-42)66-57(69-62)43-24-10-3-11-25-43)40-50(51)63-71-58(44-26-12-4-13-27-44)67-59(72-63)45-28-14-5-15-29-45/h2-41H
• InChIKey: ORVINFJLKGSGCH-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 126.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.11
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine?

The IUPAC name of 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine (CID 154597734) is 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine.

What is the SMILES notation for 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine?

The canonical SMILES for 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine is [C-]#[N+]c1ccc2c(c1)N(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1ccccc1N2c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine?

The InChIKey is ORVINFJLKGSGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N12/c1-65-49-37-39-54-55(41-49)76(64-73-60(46-30-16-6-17-31-46)70-61(74-64)47-32-18-7-19-33-47)53-35-21-20-34-52(53)75(54)51-38-36-48(62-68-56(42-22-8-2-9-23-42)66-57(69-62)43-24-10-3-11-25-43)40-50(51)63-71-58(44-26-12-4-13-27-44)67-59(72-63)45-28-14-5-15-29-45/h2-41H.

What are the key properties of 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine?

5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine has a molecular weight of 977.11 g/mol, XLogP of 15.38, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenazine is sourced from PubChem (CID 154597734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).