CID 157359018

C72H64B2N4O4Pt — CID 157359018

About CID 157359018

CID 157359018 (PubChem CID 157359018) has the molecular formula C72H64B2N4O4Pt and a molecular weight of 1266.03 g/mol.

Molecular Properties

• Compound Name: CID 157359018
• PubChem CID: 157359018
• Molecular Formula: C72H64B2N4O4Pt
• Molecular Weight: 1266.03 g/mol
• Exact Mass: 1265.48
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-c3cc(C(C)(C)C)ccn3)ccc2O4)c1.CC(C)(C)c1ccnc(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)(C)C)ccn5)ccc4Oc4cccc(c42)O3)c1.[Pt+2]
• InChI: InChI=1S/C36H33BN2O2.C36H31BN2O2.Pt/c2*1-35(2,3)24-14-16-38-28(20-24)22-10-12-30-26(18-22)37-27-19-23(29-21-25(15-17-39-29)36(4,5)6)11-13-31(27)41-33-9-7-8-32(40-30)34(33)37;/h7-21H,1-6H3;7-17,20-21H,1-6H3;/q;-2;+2
• InChIKey: CYDHFAYCQDLHLI-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 88.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.03
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 157359018?

The IUPAC name of CID 157359018 (CID 157359018) is not available.

What is the SMILES notation for CID 157359018?

The canonical SMILES for CID 157359018 is CC(C)(C)c1ccnc(-c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-c3cc(C(C)(C)C)ccn3)ccc2O4)c1.CC(C)(C)c1ccnc(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)(C)C)ccn5)ccc4Oc4cccc(c42)O3)c1.[Pt+2].

What is the InChIKey of CID 157359018?

The InChIKey is CYDHFAYCQDLHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BN2O2.C36H31BN2O2.Pt/c2*1-35(2,3)24-14-16-38-28(20-24)22-10-12-30-26(18-22)37-27-19-23(29-21-25(15-17-39-29)36(4,5)6)11-13-31(27)41-33-9-7-8-32(40-30)34(33)37;/h7-21H,1-6H3;7-17,20-21H,1-6H3;/q;-2;+2.

What are the key properties of CID 157359018?

CID 157359018 has a molecular weight of 1266.03 g/mol, XLogP of 13.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157359018 is sourced from PubChem (CID 157359018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).