12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline

C55H33N5 — CID 164766247

About 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline

12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline (PubChem CID 164766247) has the molecular formula C55H33N5 and a molecular weight of 763.90 g/mol. Its IUPAC name is 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline.

Molecular Properties

• Compound Name: 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline
• PubChem CID: 164766247
• Molecular Formula: C55H33N5
• Molecular Weight: 763.90 g/mol
• Exact Mass: 763.27
• IUPAC Name: 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline
• SMILES: [C-]#[N+]c1cccc(-c2cc3c4cccnc4c(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c5ccccc45)cc3c3ccccc23)c1
• InChI: InChI=1S/C55H33N5/c1-56-40-22-13-20-38(32-40)48-33-50-47-27-14-30-57-52(47)51(34-49(50)45-26-11-10-25-44(45)48)46-29-28-41(42-23-8-9-24-43(42)46)37-19-12-21-39(31-37)55-59-53(35-15-4-2-5-16-35)58-54(60-55)36-17-6-3-7-18-36/h2-34H
• InChIKey: AQTBPAZPLSRRIG-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 55.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.90
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline?

The IUPAC name of 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline (CID 164766247) is 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline.

What is the SMILES notation for 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline?

The canonical SMILES for 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline is [C-]#[N+]c1cccc(-c2cc3c4cccnc4c(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c5ccccc45)cc3c3ccccc23)c1.

What is the InChIKey of 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline?

The InChIKey is AQTBPAZPLSRRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N5/c1-56-40-22-13-20-38(32-40)48-33-50-47-27-14-30-57-52(47)51(34-49(50)45-26-11-10-25-44(45)48)46-29-28-41(42-23-8-9-24-43(42)46)37-19-12-21-39(31-37)55-59-53(35-15-4-2-5-16-35)58-54(60-55)36-17-6-3-7-18-36/h2-34H.

What are the key properties of 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline?

12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline has a molecular weight of 763.90 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline is sourced from PubChem (CID 164766247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).