CID 122486761

C59H39N2OP — CID 122486761

About CID 122486761

CID 122486761 (PubChem CID 122486761) has the molecular formula C59H39N2OP and a molecular weight of 822.95 g/mol.

Molecular Properties

• Compound Name: CID 122486761
• PubChem CID: 122486761
• Molecular Formula: C59H39N2OP
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.28
• IUPAC Name: —
• SMILES: CCc1nc2cccc3c2n1-c1ccc(-c2ccc4c(c2)C2(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc42)cc1P3(=O)c1ccccc1
• InChI: InChI=1S/C59H39N2OP/c1-2-56-60-52-29-16-30-54-57(52)61(56)53-34-32-38(36-55(53)63(54,62)39-17-4-3-5-18-39)37-31-33-43-42-21-8-11-24-46(42)59(51(43)35-37)49-27-14-12-25-47(49)58(48-26-13-15-28-50(48)59)44-22-9-6-19-40(44)41-20-7-10-23-45(41)58/h3-36H,2H2,1H3
• InChIKey: ZBJMHJIMLVYZBG-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 122486761?

The IUPAC name of CID 122486761 (CID 122486761) is not available.

What is the SMILES notation for CID 122486761?

The canonical SMILES for CID 122486761 is CCc1nc2cccc3c2n1-c1ccc(-c2ccc4c(c2)C2(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc42)cc1P3(=O)c1ccccc1.

What is the InChIKey of CID 122486761?

The InChIKey is ZBJMHJIMLVYZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N2OP/c1-2-56-60-52-29-16-30-54-57(52)61(56)53-34-32-38(36-55(53)63(54,62)39-17-4-3-5-18-39)37-31-33-43-42-21-8-11-24-46(42)59(51(43)35-37)49-27-14-12-25-47(49)58(48-26-13-15-28-50(48)59)44-22-9-6-19-40(44)41-20-7-10-23-45(41)58/h3-36H,2H2,1H3.

What are the key properties of CID 122486761?

CID 122486761 has a molecular weight of 822.95 g/mol, XLogP of 12.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 122486761 is sourced from PubChem (CID 122486761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).