CID 170780795

C₄₆H₄₄N₂OPtSSe — CID 170780795

About CID 170780795

CID 170780795 (PubChem CID 170780795) has the molecular formula C₄₆H₄₄N₂OPtSSe and a molecular weight of 946.98 g/mol.

Molecular Properties

• Compound Name: CID 170780795
• PubChem CID: 170780795
• Molecular Formula: C₄₆H₄₄N₂OPtSSe
• Molecular Weight: 946.98 g/mol
• Exact Mass: 947.20
• IUPAC Name: —
• SMILES: Cc1cc([Se]c2cc(C(C)(C)C)cc(-c3[c-]ccc(C(C)(C)C)c3)n2)nc2c1sc1cc(CC(C)(C)C)cc3oc4c5ccccc5[c-]c2c4c31.[Pt+2]
• InChI: InChI=1S/C46H44N2OSSe.Pt/c1-26-18-37(51-38-24-31(46(8,9)10)23-34(47-38)29-15-13-16-30(21-29)45(5,6)7)48-41-33-22-28-14-11-12-17-32(28)42-39(33)40-35(49-42)19-27(25-44(2,3)4)20-36(40)50-43(26)41;/h11-14,16-21,23-24H,25H2,1-10H3;/q-2;+2
• InChIKey: FPYQWVGPDQDYGT-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.98
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 170780795?

The IUPAC name of CID 170780795 (CID 170780795) is not available.

What is the SMILES notation for CID 170780795?

The canonical SMILES for CID 170780795 is Cc1cc([Se]c2cc(C(C)(C)C)cc(-c3[c-]ccc(C(C)(C)C)c3)n2)nc2c1sc1cc(CC(C)(C)C)cc3oc4c5ccccc5[c-]c2c4c31.[Pt+2].

What is the InChIKey of CID 170780795?

The InChIKey is FPYQWVGPDQDYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2OSSe.Pt/c1-26-18-37(51-38-24-31(46(8,9)10)23-34(47-38)29-15-13-16-30(21-29)45(5,6)7)48-41-33-22-28-14-11-12-17-32(28)42-39(33)40-35(49-42)19-27(25-44(2,3)4)20-36(40)50-43(26)41;/h11-14,16-21,23-24H,25H2,1-10H3;/q-2;+2.

What are the key properties of CID 170780795?

CID 170780795 has a molecular weight of 946.98 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170780795 is sourced from PubChem (CID 170780795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170780795 — identifiers, structure, computed properties (public domain)

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