CID 171043628

C60H40F3N4OPtS- — CID 171043628

About CID 171043628

CID 171043628 (PubChem CID 171043628) has the molecular formula C60H40F3N4OPtS- and a molecular weight of 1117.15 g/mol.

Molecular Properties

• Compound Name: CID 171043628
• PubChem CID: 171043628
• Molecular Formula: C60H40F3N4OPtS-
• Molecular Weight: 1117.15 g/mol
• Exact Mass: 1116.25
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4[c-]c5cc(c4)-c4cccc(c4)-c4cccc(c4)-c4cccc(c4)-c4sc6c-5ncnc6c4C(F)(F)F)cccc32)c(-c2ccccc2)c1.[Pt]
• InChI: InChI=1S/C60H40F3N4OS.Pt/c1-59(2,3)45-25-26-49(48(33-45)35-13-5-4-6-14-35)67-50-23-12-22-46(54(50)66-58(67)47-21-7-8-24-51(47)68)43-30-42-31-44(32-43)53-57-55(65-34-64-53)52(60(61,62)63)56(69-57)41-20-11-18-39(29-41)37-16-9-15-36(27-37)38-17-10-19-40(42)28-38;/h4-31,33-34,68H,1-3H3;/q-1
• InChIKey: XZOFPLSFWDYUME-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.15
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 171043628?

The IUPAC name of CID 171043628 (CID 171043628) is not available.

What is the SMILES notation for CID 171043628?

The canonical SMILES for CID 171043628 is CC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4[c-]c5cc(c4)-c4cccc(c4)-c4cccc(c4)-c4cccc(c4)-c4sc6c-5ncnc6c4C(F)(F)F)cccc32)c(-c2ccccc2)c1.[Pt].

What is the InChIKey of CID 171043628?

The InChIKey is XZOFPLSFWDYUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40F3N4OS.Pt/c1-59(2,3)45-25-26-49(48(33-45)35-13-5-4-6-14-35)67-50-23-12-22-46(54(50)66-58(67)47-21-7-8-24-51(47)68)43-30-42-31-44(32-43)53-57-55(65-34-64-53)52(60(61,62)63)56(69-57)41-20-11-18-39(29-41)37-16-9-15-36(27-37)38-17-10-19-40(42)28-38;/h4-31,33-34,68H,1-3H3;/q-1;.

What are the key properties of CID 171043628?

CID 171043628 has a molecular weight of 1117.15 g/mol, XLogP of 16.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171043628 is sourced from PubChem (CID 171043628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).