2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine

C52H36N4 — CID 129127715

About 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine

2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine (PubChem CID 129127715) has the molecular formula C52H36N4 and a molecular weight of 716.89 g/mol. Its IUPAC name is 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine.

Molecular Properties

• Compound Name: 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine
• PubChem CID: 129127715
• Molecular Formula: C52H36N4
• Molecular Weight: 716.89 g/mol
• Exact Mass: 716.29
• IUPAC Name: 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine
• SMILES: C=Cc1c(/C=C\C)c2c3c(ccc2n1-c1ccccc1)c(-c1cccc(-c2nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n2)c1)nc1ccccc13
• InChI: InChI=1S/C52H36N4/c1-3-16-42-46(4-2)56(39-21-9-6-10-22-39)47-32-31-43-48(49(42)47)40-23-11-13-25-44(40)53-51(43)37-19-15-20-38(33-37)52-54-45-26-14-12-24-41(45)50(55-52)36-29-27-35(28-30-36)34-17-7-5-8-18-34/h3-33H,2H2,1H3/b16-3-
• InChIKey: YYCJAFJUIXRJRQ-XFQLMFQHSA-N
• XLogP: 13.62
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine?

The IUPAC name of 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine (CID 129127715) is 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine.

What is the SMILES notation for 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine?

The canonical SMILES for 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine is C=Cc1c(/C=C\C)c2c3c(ccc2n1-c1ccccc1)c(-c1cccc(-c2nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n2)c1)nc1ccccc13.

What is the InChIKey of 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine?

The InChIKey is YYCJAFJUIXRJRQ-XFQLMFQHSA-N. The full InChI is InChI=1S/C52H36N4/c1-3-16-42-46(4-2)56(39-21-9-6-10-22-39)47-32-31-43-48(49(42)47)40-23-11-13-25-44(40)53-51(43)37-19-15-20-38(33-37)52-54-45-26-14-12-24-41(45)50(55-52)36-29-27-35(28-30-36)34-17-7-5-8-18-34/h3-33H,2H2,1H3/b16-3-.

What are the key properties of 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine?

2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine has a molecular weight of 716.89 g/mol, XLogP of 13.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-3-phenyl-6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine is sourced from PubChem (CID 129127715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).