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

C45H25N7 — CID 164766403

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

6-(3,5-diisocyanophenyl)-12-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]quinolino[6,5-f]quinoline (PubChem CID 164766403) has the molecular formula C45H25N7 and a molecular weight of 663.74 g/mol. Its IUPAC name is 6-(3,5-diisocyanophenyl)-12-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]quinolino[6,5-f]quinoline.

Molecular Properties

• Compound Name: 6-(3,5-diisocyanophenyl)-12-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]quinolino[6,5-f]quinoline
• PubChem CID: 164766403
• Molecular Formula: C45H25N7
• Molecular Weight: 663.74 g/mol
• Exact Mass: 663.22
• IUPAC Name: 6-(3,5-diisocyanophenyl)-12-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]quinolino[6,5-f]quinoline
• SMILES: [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c4cccnc4c(-c4cccc(-c5cc(-c6ccncc6)nc(-c6ccncc6)c5)c4)cc3c3cccnc23)c1
• InChI: InChI=1S/C45H25N7/c1-46-34-21-33(22-35(25-34)47-2)39-27-41-36-8-4-14-50-44(36)38(26-40(41)37-9-5-15-51-45(37)39)31-7-3-6-30(20-31)32-23-42(28-10-16-48-17-11-28)52-43(24-32)29-12-18-49-19-13-29/h3-27H
• InChIKey: SORIMMPPFQPCBH-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 73.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.74
LogP ≤ 5	11.56
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 6-(3,5-diisocyanophenyl)-12-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]quinolino[6,5-f]quinoline?

The IUPAC name of 6-(3,5-diisocyanophenyl)-12-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]quinolino[6,5-f]quinoline (CID 164766403) is 6-(3,5-diisocyanophenyl)-12-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]quinolino[6,5-f]quinoline.

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

The canonical SMILES for 6-(3,5-diisocyanophenyl)-12-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]quinolino[6,5-f]quinoline is [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c4cccnc4c(-c4cccc(-c5cc(-c6ccncc6)nc(-c6ccncc6)c5)c4)cc3c3cccnc23)c1.

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

The InChIKey is SORIMMPPFQPCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N7/c1-46-34-21-33(22-35(25-34)47-2)39-27-41-36-8-4-14-50-44(36)38(26-40(41)37-9-5-15-51-45(37)39)31-7-3-6-30(20-31)32-23-42(28-10-16-48-17-11-28)52-43(24-32)29-12-18-49-19-13-29/h3-27H.

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

6-(3,5-diisocyanophenyl)-12-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]quinolino[6,5-f]quinoline has a molecular weight of 663.74 g/mol, XLogP of 11.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-diisocyanophenyl)-12-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]quinolino[6,5-f]quinoline is sourced from PubChem (CID 164766403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).