12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline

C39H21N7 — CID 164766257

About 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline

12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline (PubChem CID 164766257) has the molecular formula C39H21N7 and a molecular weight of 587.65 g/mol. Its IUPAC name is 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline.

Molecular Properties

• Compound Name: 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline
• PubChem CID: 164766257
• Molecular Formula: C39H21N7
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.19
• IUPAC Name: 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline
• SMILES: [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c4cccnc4c(-c4cc(-c5cccnc5)nc(-c5cccnc5)c4)cc3c3cccnc23)c1
• InChI: InChI=1S/C39H21N7/c1-40-28-15-26(16-29(19-28)41-2)32-20-34-31-10-6-14-45-39(31)33(21-35(34)30-9-5-13-44-38(30)32)27-17-36(24-7-3-11-42-22-24)46-37(18-27)25-8-4-12-43-23-25/h3-23H
• InChIKey: CAIWADGXGYVOJU-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 73.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline?

The IUPAC name of 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline (CID 164766257) is 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline.

What is the SMILES notation for 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline?

The canonical SMILES for 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline is [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c4cccnc4c(-c4cc(-c5cccnc5)nc(-c5cccnc5)c4)cc3c3cccnc23)c1.

What is the InChIKey of 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline?

The InChIKey is CAIWADGXGYVOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N7/c1-40-28-15-26(16-29(19-28)41-2)32-20-34-31-10-6-14-45-39(31)33(21-35(34)30-9-5-13-44-38(30)32)27-17-36(24-7-3-11-42-22-24)46-37(18-27)25-8-4-12-43-23-25/h3-23H.

What are the key properties of 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline?

12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline has a molecular weight of 587.65 g/mol, XLogP of 9.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,5-diisocyanophenyl)-6-(2,6-dipyridin-3-yl-4-pyridinyl)quinolino[6,5-f]quinoline is sourced from PubChem (CID 164766257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).