CID 175869261

C61H44F3N2O5PS2 — CID 175869261

About CID 175869261

CID 175869261 (PubChem CID 175869261) has the molecular formula C61H44F3N2O5PS2 and a molecular weight of 1037.13 g/mol.

Molecular Properties

• Compound Name: CID 175869261
• PubChem CID: 175869261
• Molecular Formula: C61H44F3N2O5PS2
• Molecular Weight: 1037.13 g/mol
• Exact Mass: 1036.24
• IUPAC Name: —
• SMILES: COc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C59H44N2O3PS2.C2HF3O2/c1-63-50-29-18-30-51(64-2)56(50)57-58-52(39-54(66-58)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)65(62,49-27-16-7-17-28-49)53-40-55(67-59(53)57)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46;3-2(4,5)1(6)7/h3-40H,1-2H3;(H,6,7)/q+1;/p-1
• InChIKey: VOEHNNXXDUZPLQ-UHFFFAOYSA-M
• XLogP: 14.37
• TPSA: 82.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.13
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 175869261?

The IUPAC name of CID 175869261 (CID 175869261) is not available.

What is the SMILES notation for CID 175869261?

The canonical SMILES for CID 175869261 is COc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21.O=C([O-])C(F)(F)F.

What is the InChIKey of CID 175869261?

The InChIKey is VOEHNNXXDUZPLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C59H44N2O3PS2.C2HF3O2/c1-63-50-29-18-30-51(64-2)56(50)57-58-52(39-54(66-58)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)65(62,49-27-16-7-17-28-49)53-40-55(67-59(53)57)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46;3-2(4,5)1(6)7/h3-40H,1-2H3;(H,6,7)/q+1;/p-1.

What are the key properties of CID 175869261?

CID 175869261 has a molecular weight of 1037.13 g/mol, XLogP of 14.37, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 175869261 is sourced from PubChem (CID 175869261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).