2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine

C49H31N3 — CID 171598345

About 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine

2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (PubChem CID 171598345) has the molecular formula C49H31N3 and a molecular weight of 670.86 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 171598345
• Molecular Formula: C49H31N3
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.31
• IUPAC Name: 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3nc(-c4cccc(-c5ccc6cc(-c7ccccc7)ccc6c5)c4)nc(-c4cccc5ccccc45)n3)c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C49H31N3/c1-2-11-32(12-3-1)36-23-24-39-30-37(25-26-38(39)29-36)35-16-8-17-40(31-35)47-50-48(45-21-9-15-33-13-4-7-19-42(33)45)52-49(51-47)46-22-10-20-43-41-18-6-5-14-34(41)27-28-44(43)46/h1-31H/i5D,6D,10D,14D,18D,20D,22D,27D,28D
• InChIKey: KQKMPPPYBFQHBH-NATOKFKESA-N
• XLogP: 12.82
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (CID 171598345) is 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3nc(-c4cccc(-c5ccc6cc(-c7ccccc7)ccc6c5)c4)nc(-c4cccc5ccccc45)n3)c([2H])c([2H])c([2H])c12.

What is the InChIKey of 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The InChIKey is KQKMPPPYBFQHBH-NATOKFKESA-N. The full InChI is InChI=1S/C49H31N3/c1-2-11-32(12-3-1)36-23-24-39-30-37(25-26-38(39)29-36)35-16-8-17-40(31-35)47-50-48(45-21-9-15-33-13-4-7-19-42(33)45)52-49(51-47)46-22-10-20-43-41-18-6-5-14-34(41)27-28-44(43)46/h1-31H/i5D,6D,10D,14D,18D,20D,22D,27D,28D.

What are the key properties of 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 670.86 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 171598345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).