2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine

C47H29N3S — CID 155655368

About 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155655368) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 155655368
• Molecular Formula: C47H29N3S
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.21
• IUPAC Name: 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)s3)n2)cc1
• InChI: InChI=1S/C47H29N3S/c1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)44-27-26-43(51-44)42-29-41-36-22-10-9-21-35(36)39(28-40(41)37-23-11-12-24-38(37)42)34-25-13-19-30-14-7-8-20-33(30)34/h1-29H
• InChIKey: LJTKPZRLUCLGAG-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 155655368) is 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)s3)n2)cc1.

What is the InChIKey of 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is LJTKPZRLUCLGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)44-27-26-43(51-44)42-29-41-36-22-10-9-21-35(36)39(28-40(41)37-23-11-12-24-38(37)42)34-25-13-19-30-14-7-8-20-33(30)34/h1-29H.

What are the key properties of 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?

2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155655368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).