2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine

C86H54N6 — CID 167700070

About 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine

2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 167700070) has the molecular formula C86H54N6 and a molecular weight of 1171.42 g/mol. Its IUPAC name is 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 167700070
• Molecular Formula: C86H54N6
• Molecular Weight: 1171.42 g/mol
• Exact Mass: 1170.44
• IUPAC Name: 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc(-c5ccc6ccc7c8ccccc8ccc7c6c5)ccc4c3)n2)cc1
• InChI: InChI=1S/2C43H27N3/c1-3-12-30(13-4-1)41-44-42(31-14-5-2-6-15-31)46-43(45-41)40-27-34(25-33-16-8-10-18-36(33)40)32-20-19-29-22-23-37-35-17-9-7-11-28(35)21-24-38(37)39(29)26-32;1-3-10-30(11-4-1)41-44-42(31-12-5-2-6-13-31)46-43(45-41)36-20-19-32-25-33(17-18-34(32)26-36)35-16-15-29-22-23-38-37-14-8-7-9-28(37)21-24-39(38)40(29)27-35/h2*1-27H
• InChIKey: YFYRGNSASHRITJ-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.42
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine (CID 167700070) is 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc(-c5ccc6ccc7c8ccccc8ccc7c6c5)ccc4c3)n2)cc1.

What is the InChIKey of 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is YFYRGNSASHRITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H27N3/c1-3-12-30(13-4-1)41-44-42(31-14-5-2-6-15-31)46-43(45-41)40-27-34(25-33-16-8-10-18-36(33)40)32-20-19-29-22-23-37-35-17-9-7-11-28(35)21-24-38(37)39(29)26-32;1-3-10-30(11-4-1)41-44-42(31-12-5-2-6-13-31)46-43(45-41)36-20-19-32-25-33(17-18-34(32)26-36)35-16-15-29-22-23-38-37-14-8-7-9-28(37)21-24-39(38)40(29)27-35/h2*1-27H.

What are the key properties of 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine?

2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1171.42 g/mol, XLogP of 22.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167700070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).