(2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine

C40H30N4 — CID 144688722

About (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine

(2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine (PubChem CID 144688722) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine
• PubChem CID: 144688722
• Molecular Formula: C40H30N4
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.25
• IUPAC Name: (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine
• SMILES: [H]/N=C/C(=C\C=C)c1cccc(-c2cc(C)nc3c2ccc2c3ccc3c(-c4cccc(-c5cccnc5)c4)cc(C)nc32)c1
• InChI: InChI=1S/C40H30N4/c1-4-8-31(23-41)27-9-5-11-29(21-27)37-19-25(2)43-39-33-15-17-36-38(20-26(3)44-40(36)34(33)14-16-35(37)39)30-12-6-10-28(22-30)32-13-7-18-42-24-32/h4-24,41H,1H2,2-3H3/b31-8+,41-23+
• InChIKey: RLFQBZRQTUFCAH-UDAWBZOTSA-N
• XLogP: 10.17
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine?

The IUPAC name of (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine (CID 144688722) is (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine.

What is the SMILES notation for (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine?

The canonical SMILES for (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine is [H]/N=C/C(=C\C=C)c1cccc(-c2cc(C)nc3c2ccc2c3ccc3c(-c4cccc(-c5cccnc5)c4)cc(C)nc32)c1.

What is the InChIKey of (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine?

The InChIKey is RLFQBZRQTUFCAH-UDAWBZOTSA-N. The full InChI is InChI=1S/C40H30N4/c1-4-8-31(23-41)27-9-5-11-29(21-27)37-19-25(2)43-39-33-15-17-36-38(20-26(3)44-40(36)34(33)14-16-35(37)39)30-12-6-10-28(22-30)32-13-7-18-42-24-32/h4-24,41H,1H2,2-3H3/b31-8+,41-23+.

What are the key properties of (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine?

(2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine has a molecular weight of 566.71 g/mol, XLogP of 10.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[3-[3,9-dimethyl-1-(3-pyridin-3-ylphenyl)quinolino[8,7-h]quinolin-7-yl]phenyl]penta-2,4-dien-1-imine is sourced from PubChem (CID 144688722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).