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

C48H34N4 — CID 129127682

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

6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine (PubChem CID 129127682) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine
• PubChem CID: 129127682
• Molecular Formula: C48H34N4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.28
• IUPAC Name: 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine
• SMILES: C=Cc1c(/C=C\C)c2c3c(ccc2n1-c1ccccc1)c(-c1ccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)nc1ccccc13
• InChI: InChI=1S/C48H34N4/c1-3-16-38-43(4-2)52(36-21-12-7-13-22-36)44-30-29-39-45(46(38)44)37-23-14-15-24-40(37)49-47(39)34-25-27-35(28-26-34)48-50-41(32-17-8-5-9-18-32)31-42(51-48)33-19-10-6-11-20-33/h3-31H,2H2,1H3/b16-3-
• InChIKey: VFKGKQVKPSKZJR-XFQLMFQHSA-N
• XLogP: 12.47
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	12.47
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 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine?

The IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine (CID 129127682) is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine.

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

The canonical SMILES for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine is C=Cc1c(/C=C\C)c2c3c(ccc2n1-c1ccccc1)c(-c1ccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)nc1ccccc13.

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

The InChIKey is VFKGKQVKPSKZJR-XFQLMFQHSA-N. The full InChI is InChI=1S/C48H34N4/c1-3-16-38-43(4-2)52(36-21-12-7-13-22-36)44-30-29-39-45(46(38)44)37-23-14-15-24-40(37)49-47(39)34-25-27-35(28-26-34)48-50-41(32-17-8-5-9-18-32)31-42(51-48)33-19-10-6-11-20-33/h3-31H,2H2,1H3/b16-3-.

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

6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine has a molecular weight of 666.83 g/mol, XLogP of 12.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine is sourced from PubChem (CID 129127682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).