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

C38H24N4 — CID 140848174

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

2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 140848174) has the molecular formula C38H24N4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 140848174
• Molecular Formula: C38H24N4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc(-c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3ccccc23)c1
• InChI: InChI=1S/C38H24N4/c1-39-32-17-10-16-31(25-32)35-33-18-9-8-11-26(33)23-24-34(35)27-19-21-30(22-20-27)38-41-36(28-12-4-2-5-13-28)40-37(42-38)29-14-6-3-7-15-29/h2-25H
• InChIKey: RTADRYMHMWTTFQ-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 140848174) is 2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cccc(-c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3ccccc23)c1.

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

The InChIKey is RTADRYMHMWTTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4/c1-39-32-17-10-16-31(25-32)35-33-18-9-8-11-26(33)23-24-34(35)27-19-21-30(22-20-27)38-41-36(28-12-4-2-5-13-28)40-37(42-38)29-14-6-3-7-15-29/h2-25H.

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

2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 536.64 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 140848174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).