CID 158681519

C92H68B2N8O2Pt — CID 158681519

About CID 158681519

CID 158681519 (PubChem CID 158681519) has the molecular formula C92H68B2N8O2Pt and a molecular weight of 1534.31 g/mol.

Molecular Properties

• Compound Name: CID 158681519
• PubChem CID: 158681519
• Molecular Formula: C92H68B2N8O2Pt
• Molecular Weight: 1534.31 g/mol
• Exact Mass: 1533.53
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4nc5ccccc5o4)[c-]c1B3c1[c-]c(-c3ccccn3)ccc1N2c1ccccc1.CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4nc5ccccc5o4)cc1B3c1cc(-c3ccccn3)ccc1N2c1ccccc1.[Pt+2]
• InChI: InChI=1S/C46H35BN4O.C46H33BN4O.Pt/c2*1-46(2,3)32-28-41-44-42(29-32)51(34-16-8-5-9-17-34)40-24-22-31(45-49-38-19-10-11-20-43(38)52-45)27-36(40)47(44)35-26-30(37-18-12-13-25-48-37)21-23-39(35)50(41)33-14-6-4-7-15-33;/h4-29H,1-3H3;4-25,28-29H,1-3H3;/q;-2;+2
• InChIKey: KRTNNFPWPCKKHW-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 90.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1534.31
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 158681519?

The IUPAC name of CID 158681519 (CID 158681519) is not available.

What is the SMILES notation for CID 158681519?

The canonical SMILES for CID 158681519 is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4nc5ccccc5o4)[c-]c1B3c1[c-]c(-c3ccccn3)ccc1N2c1ccccc1.CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4nc5ccccc5o4)cc1B3c1cc(-c3ccccn3)ccc1N2c1ccccc1.[Pt+2].

What is the InChIKey of CID 158681519?

The InChIKey is KRTNNFPWPCKKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35BN4O.C46H33BN4O.Pt/c2*1-46(2,3)32-28-41-44-42(29-32)51(34-16-8-5-9-17-34)40-24-22-31(45-49-38-19-10-11-20-43(38)52-45)27-36(40)47(44)35-26-30(37-18-12-13-25-48-37)21-23-39(35)50(41)33-14-6-4-7-15-33;/h4-29H,1-3H3;4-25,28-29H,1-3H3;/q;-2;+2.

What are the key properties of CID 158681519?

CID 158681519 has a molecular weight of 1534.31 g/mol, XLogP of 19.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158681519 is sourced from PubChem (CID 158681519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).