CID 168857476

C60H53N4OPtS-3 — CID 168857476

About CID 168857476

CID 168857476 (PubChem CID 168857476) has the molecular formula C60H53N4OPtS-3 and a molecular weight of 1073.26 g/mol.

Molecular Properties

• Compound Name: CID 168857476
• PubChem CID: 168857476
• Molecular Formula: C60H53N4OPtS-3
• Molecular Weight: 1073.26 g/mol
• Exact Mass: 1072.36
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4sc6ccc7ccccc7c6c4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccc(-c4ccccc4)cc32)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C60H53N4OS.Pt/c1-58(2,3)41-28-29-61-54(34-41)64-51-36-47(24-25-49(51)57-56(64)55-48-21-14-13-18-39(48)23-27-53(55)66-57)65-46-20-15-19-44(35-46)62-37-63(45-32-42(59(4,5)6)31-43(33-45)60(7,8)9)52-30-40(22-26-50(52)62)38-16-11-10-12-17-38;/h10-34,37H,1-9H3;/q-3
• InChIKey: OISNLBPSDXTPRH-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.26
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
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 168857476?

The IUPAC name of CID 168857476 (CID 168857476) is not available.

What is the SMILES notation for CID 168857476?

The canonical SMILES for CID 168857476 is CC(C)(C)c1cc(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4sc6ccc7ccccc7c6c4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccc(-c4ccccc4)cc32)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of CID 168857476?

The InChIKey is OISNLBPSDXTPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53N4OS.Pt/c1-58(2,3)41-28-29-61-54(34-41)64-51-36-47(24-25-49(51)57-56(64)55-48-21-14-13-18-39(48)23-27-53(55)66-57)65-46-20-15-19-44(35-46)62-37-63(45-32-42(59(4,5)6)31-43(33-45)60(7,8)9)52-30-40(22-26-50(52)62)38-16-11-10-12-17-38;/h10-34,37H,1-9H3;/q-3;.

What are the key properties of CID 168857476?

CID 168857476 has a molecular weight of 1073.26 g/mol, XLogP of 16.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 168857476 is sourced from PubChem (CID 168857476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).