2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde

C53H35N3O — CID 166956843

About 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde

2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde (PubChem CID 166956843) has the molecular formula C53H35N3O and a molecular weight of 729.88 g/mol. Its IUPAC name is 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde
• PubChem CID: 166956843
• Molecular Formula: C53H35N3O
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.28
• IUPAC Name: 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde
• SMILES: Cc1c2c(-c3cccnc3)nc3cc(-c4cccc(-c5ccccc5)c4-c4ccccc4C=O)ccc3c2c(C)c2c(C3=CC=C=CC=C3)nc3ccccc3c12
• InChI: InChI=1S/C53H35N3O/c1-33-47-43-23-12-13-26-45(43)55-52(36-18-6-3-4-7-19-36)49(47)34(2)48-44-28-27-37(30-46(44)56-53(50(33)48)38-21-15-29-54-31-38)41-25-14-24-40(35-16-8-5-9-17-35)51(41)42-22-11-10-20-39(42)32-57/h3,5-32H,1-2H3
• InChIKey: HDGHSFVFOZTRNE-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde?

The IUPAC name of 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde (CID 166956843) is 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde.

What is the SMILES notation for 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde?

The canonical SMILES for 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde is Cc1c2c(-c3cccnc3)nc3cc(-c4cccc(-c5ccccc5)c4-c4ccccc4C=O)ccc3c2c(C)c2c(C3=CC=C=CC=C3)nc3ccccc3c12.

What is the InChIKey of 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde?

The InChIKey is HDGHSFVFOZTRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3O/c1-33-47-43-23-12-13-26-45(43)55-52(36-18-6-3-4-7-19-36)49(47)34(2)48-44-28-27-37(30-46(44)56-53(50(33)48)38-21-15-29-54-31-38)41-25-14-24-40(35-16-8-5-9-17-35)51(41)42-22-11-10-20-39(42)32-57/h3,5-32H,1-2H3.

What are the key properties of 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde?

2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde has a molecular weight of 729.88 g/mol, XLogP of 13.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde is sourced from PubChem (CID 166956843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).