CID 158727654

C62H36N8OPt2S — CID 158727654

About CID 158727654

CID 158727654 (PubChem CID 158727654) has the molecular formula C62H36N8OPt2S and a molecular weight of 1331.25 g/mol.

Molecular Properties

• Compound Name: CID 158727654
• PubChem CID: 158727654
• Molecular Formula: C62H36N8OPt2S
• Molecular Weight: 1331.25 g/mol
• Exact Mass: 1330.20
• IUPAC Name: —
• SMILES: [Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2-c2ncccc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2-c2ncccc2-c2ccccc21
• InChI: InChI=1S/C31H18N4O.C31H18N4S.2Pt/c2*1-2-12-28-24(9-1)25-10-6-16-33-30(25)26-14-13-22(31-34-17-18-36-31)20-29(26)35(28)23-8-5-7-21(19-23)27-11-3-4-15-32-27;;/h2*1-18H;;/q2*-2;2*+2
• InChIKey: PEBQEHVSLGNYIK-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 96.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.25
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158727654?

The IUPAC name of CID 158727654 (CID 158727654) is not available.

What is the SMILES notation for CID 158727654?

The canonical SMILES for CID 158727654 is [Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2-c2ncccc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2-c2ncccc2-c2ccccc21.

What is the InChIKey of CID 158727654?

The InChIKey is PEBQEHVSLGNYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4O.C31H18N4S.2Pt/c2*1-2-12-28-24(9-1)25-10-6-16-33-30(25)26-14-13-22(31-34-17-18-36-31)20-29(26)35(28)23-8-5-7-21(19-23)27-11-3-4-15-32-27;;/h2*1-18H;;/q2*-2;2*+2.

What are the key properties of CID 158727654?

CID 158727654 has a molecular weight of 1331.25 g/mol, XLogP of 15.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158727654 is sourced from PubChem (CID 158727654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).