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

C46H26N6 — CID 164766309

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

12-(3,5-diisocyanophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline (PubChem CID 164766309) has the molecular formula C46H26N6 and a molecular weight of 662.76 g/mol. Its IUPAC name is 12-(3,5-diisocyanophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline.

Molecular Properties

• Compound Name: 12-(3,5-diisocyanophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline
• PubChem CID: 164766309
• Molecular Formula: C46H26N6
• Molecular Weight: 662.76 g/mol
• Exact Mass: 662.22
• IUPAC Name: 12-(3,5-diisocyanophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline
• SMILES: [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccnc23)c1
• InChI: InChI=1S/C46H26N6/c1-47-34-24-33(25-35(26-34)48-2)40-28-41-37-20-10-9-19-36(37)39(27-42(41)38-21-12-22-49-43(38)40)31-17-11-18-32(23-31)46-51-44(29-13-5-3-6-14-29)50-45(52-46)30-15-7-4-8-16-30/h3-28H
• InChIKey: OAIQIRSHEDOJKL-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 60.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.76
LogP ≤ 5	12.16
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-(3,5-diisocyanophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline?

The IUPAC name of 12-(3,5-diisocyanophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline (CID 164766309) is 12-(3,5-diisocyanophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline.

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

The canonical SMILES for 12-(3,5-diisocyanophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline is [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccnc23)c1.

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

The InChIKey is OAIQIRSHEDOJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N6/c1-47-34-24-33(25-35(26-34)48-2)40-28-41-37-20-10-9-19-36(37)39(27-42(41)38-21-12-22-49-43(38)40)31-17-11-18-32(23-31)46-51-44(29-13-5-3-6-14-29)50-45(52-46)30-15-7-4-8-16-30/h3-28H.

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

12-(3,5-diisocyanophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline has a molecular weight of 662.76 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,5-diisocyanophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline is sourced from PubChem (CID 164766309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).