benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene

C39H34N4PtSSi — CID 140804267

About benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene

benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene (PubChem CID 140804267) has the molecular formula C39H34N4PtSSi and a molecular weight of 813.96 g/mol. Its IUPAC name is benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene.

Molecular Properties

• Compound Name: benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene
• PubChem CID: 140804267
• Molecular Formula: C39H34N4PtSSi
• Molecular Weight: 813.96 g/mol
• Exact Mass: 813.19
• IUPAC Name: benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene
• SMILES: CC12CCC(c3c1n[n-]c3-c1cccc([Si]3(c4ccccn4)c4ccccc4-c4ccccc43)n1)C2(C)C.[Pt+2].[S-]c1ccccc1
• InChI: InChI=1S/C33H29N4Si.C6H6S.Pt/c1-32(2)23-18-19-33(32,3)31-29(23)30(36-37-31)24-13-10-17-28(35-24)38(27-16-8-9-20-34-27)25-14-6-4-11-21(25)22-12-5-7-15-26(22)38;7-6-4-2-1-3-5-6;/h4-17,20,23H,18-19H2,1-3H3;1-5,7H;/q-1;;+2/p-1
• InChIKey: GKUGZYVAUONAEB-UHFFFAOYSA-M
• XLogP: 5.62
• TPSA: 52.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.96
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene?

The IUPAC name of benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene (CID 140804267) is benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene.

What is the SMILES notation for benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene?

The canonical SMILES for benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene is CC12CCC(c3c1n[n-]c3-c1cccc([Si]3(c4ccccn4)c4ccccc4-c4ccccc43)n1)C2(C)C.[Pt+2].[S-]c1ccccc1.

What is the InChIKey of benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene?

The InChIKey is GKUGZYVAUONAEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29N4Si.C6H6S.Pt/c1-32(2)23-18-19-33(32,3)31-29(23)30(36-37-31)24-13-10-17-28(35-24)38(27-16-8-9-20-34-27)25-14-6-4-11-21(25)22-12-5-7-15-26(22)38;7-6-4-2-1-3-5-6;/h4-17,20,23H,18-19H2,1-3H3;1-5,7H;/q-1;;+2/p-1.

What are the key properties of benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene?

benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene has a molecular weight of 813.96 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzenethiolate;platinum(2+);1,10,10-trimethyl-5-[6-(5-pyridin-2-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene is sourced from PubChem (CID 140804267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).