(1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine

C45H34N4 — CID 163893350

About (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine

(1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine (PubChem CID 163893350) has the molecular formula C45H34N4 and a molecular weight of 630.80 g/mol. Its IUPAC name is (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine.

Molecular Properties

• Compound Name: (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine
• PubChem CID: 163893350
• Molecular Formula: C45H34N4
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.28
• IUPAC Name: (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine
• SMILES: C=C/C(=C\C=C/N)c1ccc(-c2nc3ccccc3c3c(C)c4c(-c5ccc(-c6cccnc6)cc5)nc5ccccc5c4c(C)c23)cc1
• InChI: InChI=1S/C45H34N4/c1-4-30(11-9-25-46)31-17-21-33(22-18-31)44-42-28(2)41-37-14-6-8-16-39(37)49-45(34-23-19-32(20-24-34)35-12-10-26-47-27-35)43(41)29(3)40(42)36-13-5-7-15-38(36)48-44/h4-27H,1,46H2,2-3H3/b25-9-,30-11+
• InChIKey: QDLUTIWJPFUJNV-DRUCCHDDSA-N
• XLogP: 11.14
• TPSA: 64.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.80
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine?

The IUPAC name of (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine (CID 163893350) is (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine.

What is the SMILES notation for (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine?

The canonical SMILES for (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine is C=C/C(=C\C=C/N)c1ccc(-c2nc3ccccc3c3c(C)c4c(-c5ccc(-c6cccnc6)cc5)nc5ccccc5c4c(C)c23)cc1.

What is the InChIKey of (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine?

The InChIKey is QDLUTIWJPFUJNV-DRUCCHDDSA-N. The full InChI is InChI=1S/C45H34N4/c1-4-30(11-9-25-46)31-17-21-33(22-18-31)44-42-28(2)41-37-14-6-8-16-39(37)49-45(34-23-19-32(20-24-34)35-12-10-26-47-27-35)43(41)29(3)40(42)36-13-5-7-15-38(36)48-44/h4-27H,1,46H2,2-3H3/b25-9-,30-11+.

What are the key properties of (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine?

(1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine has a molecular weight of 630.80 g/mol, XLogP of 11.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 163893350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).