6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline

C56H32N6O — CID 164766277

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

6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline (PubChem CID 164766277) has the molecular formula C56H32N6O and a molecular weight of 804.91 g/mol. Its IUPAC name is 6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline.

Molecular Properties

• Compound Name: 6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline
• PubChem CID: 164766277
• Molecular Formula: C56H32N6O
• Molecular Weight: 804.91 g/mol
• Exact Mass: 804.26
• IUPAC Name: 6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline
• SMILES: [C-]#[N+]c1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)c4)cc3c3cccnc23)cc1
• InChI: InChI=1S/C56H32N6O/c1-57-41-24-21-34(22-25-41)46-32-48-45-19-10-28-59-53(45)47(33-49(48)44-18-9-27-58-52(44)46)38-15-7-13-36(29-38)37-14-8-16-39(30-37)55-60-54(35-11-3-2-4-12-35)61-56(62-55)40-23-26-43-42-17-5-6-20-50(42)63-51(43)31-40/h2-33H
• InChIKey: WGWKOLQEKMJAMG-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 81.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.91
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline?

The IUPAC name of 6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline (CID 164766277) is 6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline.

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

The canonical SMILES for 6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline is [C-]#[N+]c1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)c4)cc3c3cccnc23)cc1.

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

The InChIKey is WGWKOLQEKMJAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N6O/c1-57-41-24-21-34(22-25-41)46-32-48-45-19-10-28-59-53(45)47(33-49(48)44-18-9-27-58-52(44)46)38-15-7-13-36(29-38)37-14-8-16-39(30-37)55-60-54(35-11-3-2-4-12-35)61-56(62-55)40-23-26-43-42-17-5-6-20-50(42)63-51(43)31-40/h2-33H.

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

6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline has a molecular weight of 804.91 g/mol, XLogP of 14.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-(4-isocyanophenyl)quinolino[6,5-f]quinoline is sourced from PubChem (CID 164766277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).