2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline

C53H39N5 — CID 175635549

About 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline (PubChem CID 175635549) has the molecular formula C53H39N5 and a molecular weight of 745.93 g/mol. Its IUPAC name is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline
• PubChem CID: 175635549
• Molecular Formula: C53H39N5
• Molecular Weight: 745.93 g/mol
• Exact Mass: 745.32
• IUPAC Name: 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline
• SMILES: Cc1c(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)nc2c(ccc3c(C)c(C)c(-c4cccc5ccccc45)nc32)c1C
• InChI: InChI=1S/C53H39N5/c1-32-34(3)47(54-49-43(32)28-29-44-33(2)35(4)48(55-50(44)49)46-27-15-21-36-16-11-12-26-45(36)46)41-24-13-22-39(30-41)40-23-14-25-42(31-40)53-57-51(37-17-7-5-8-18-37)56-52(58-53)38-19-9-6-10-20-38/h5-31H,1-4H3
• InChIKey: CSTGUIDNQLZQDX-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.93
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline?

The IUPAC name of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline (CID 175635549) is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline.

What is the SMILES notation for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline?

The canonical SMILES for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline is Cc1c(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)nc2c(ccc3c(C)c(C)c(-c4cccc5ccccc45)nc32)c1C.

What is the InChIKey of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline?

The InChIKey is CSTGUIDNQLZQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N5/c1-32-34(3)47(54-49-43(32)28-29-44-33(2)35(4)48(55-50(44)49)46-27-15-21-36-16-11-12-26-45(36)46)41-24-13-22-39(30-41)40-23-14-25-42(31-40)53-57-51(37-17-7-5-8-18-37)56-52(58-53)38-19-9-6-10-20-38/h5-31H,1-4H3.

What are the key properties of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline?

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline has a molecular weight of 745.93 g/mol, XLogP of 13.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,4,7,8-tetramethyl-9-naphthalen-1-yl-1,10-phenanthroline is sourced from PubChem (CID 175635549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).