2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine

C50H32N6 — CID 162069098

About 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine

2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine (PubChem CID 162069098) has the molecular formula C50H32N6 and a molecular weight of 716.85 g/mol. Its IUPAC name is 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 162069098
• Molecular Formula: C50H32N6
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.27
• IUPAC Name: 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc3)cc2)n1
• InChI: InChI=1S/C50H32N6/c1-51-44-23-12-11-22-43(44)50-55-47(39-18-9-4-10-19-39)54-48(56-50)40-30-26-36(27-31-40)35-24-28-38(29-25-35)46-33-45(37-16-7-3-8-17-37)52-49(53-46)42-21-13-20-41(32-42)34-14-5-2-6-15-34/h2-33H
• InChIKey: ZTSIYROQMZOYSL-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 68.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine (CID 162069098) is 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine is [C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc3)cc2)n1.

What is the InChIKey of 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine?

The InChIKey is ZTSIYROQMZOYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N6/c1-51-44-23-12-11-22-43(44)50-55-47(39-18-9-4-10-19-39)54-48(56-50)40-30-26-36(27-31-40)35-24-28-38(29-25-35)46-33-45(37-16-7-3-8-17-37)52-49(53-46)42-21-13-20-41(32-42)34-14-5-2-6-15-34/h2-33H.

What are the key properties of 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine?

2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine has a molecular weight of 716.85 g/mol, XLogP of 12.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 162069098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).