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

C60H34N6S — CID 164766313

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

12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)naphthalen-1-yl]quinolino[6,5-f]quinoline (PubChem CID 164766313) has the molecular formula C60H34N6S and a molecular weight of 871.04 g/mol. Its IUPAC name is 12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)naphthalen-1-yl]quinolino[6,5-f]quinoline.

Molecular Properties

• Compound Name: 12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)naphthalen-1-yl]quinolino[6,5-f]quinoline
• PubChem CID: 164766313
• Molecular Formula: C60H34N6S
• Molecular Weight: 871.04 g/mol
• Exact Mass: 870.26
• IUPAC Name: 12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)naphthalen-1-yl]quinolino[6,5-f]quinoline
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3cc4c5cccnc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)sc7ccccc78)n6)c5)cc4c4cccnc34)c3ccccc23)cc1
• InChI: InChI=1S/C60H34N6S/c1-61-41-25-22-36(23-26-41)42-28-29-45(44-17-6-5-16-43(42)44)53-35-52-48-19-10-30-62-56(48)50(34-51(52)49-20-11-31-63-57(49)53)38-14-9-15-39(32-38)59-64-58(37-12-3-2-4-13-37)65-60(66-59)40-24-27-47-46-18-7-8-21-54(46)67-55(47)33-40/h2-35H
• InChIKey: DLEFJEZJYQXULO-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 68.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.04
LogP ≤ 5	16.20
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 12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)naphthalen-1-yl]quinolino[6,5-f]quinoline?

The IUPAC name of 12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)naphthalen-1-yl]quinolino[6,5-f]quinoline (CID 164766313) is 12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)naphthalen-1-yl]quinolino[6,5-f]quinoline.

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

The canonical SMILES for 12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)naphthalen-1-yl]quinolino[6,5-f]quinoline is [C-]#[N+]c1ccc(-c2ccc(-c3cc4c5cccnc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)sc7ccccc78)n6)c5)cc4c4cccnc34)c3ccccc23)cc1.

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

The InChIKey is DLEFJEZJYQXULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N6S/c1-61-41-25-22-36(23-26-41)42-28-29-45(44-17-6-5-16-43(42)44)53-35-52-48-19-10-30-62-56(48)50(34-51(52)49-20-11-31-63-57(49)53)38-14-9-15-39(32-38)59-64-58(37-12-3-2-4-13-37)65-60(66-59)40-24-27-47-46-18-7-8-21-54(46)67-55(47)33-40/h2-35H.

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

12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)naphthalen-1-yl]quinolino[6,5-f]quinoline has a molecular weight of 871.04 g/mol, XLogP of 16.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)naphthalen-1-yl]quinolino[6,5-f]quinoline is sourced from PubChem (CID 164766313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).