CID 166564669

C52H36BN3O3Pt-2 — CID 166564669

About CID 166564669

CID 166564669 (PubChem CID 166564669) has the molecular formula C52H36BN3O3Pt-2 and a molecular weight of 956.77 g/mol.

Molecular Properties

• Compound Name: CID 166564669
• PubChem CID: 166564669
• Molecular Formula: C52H36BN3O3Pt-2
• Molecular Weight: 956.77 g/mol
• Exact Mass: 956.25
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-c2ccccc2-c2ccccc2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c6c(c4)Oc4ccccc4B6c4ccccc4O5)ccc3)c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C52H36BN3O3.Pt/c1-52(2,3)34-27-28-54-43(29-34)39-18-5-4-17-38(39)40-19-6-9-22-44(40)56-33-55(45-23-10-11-24-46(45)56)35-15-14-16-36(30-35)57-37-31-49-51-50(32-37)59-48-26-13-8-21-42(48)53(51)41-20-7-12-25-47(41)58-49;/h4-29,31H,1-3H3;/q-2
• InChIKey: ZBAYKYOJBHYFCH-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 49.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.77
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 166564669?

The IUPAC name of CID 166564669 (CID 166564669) is not available.

What is the SMILES notation for CID 166564669?

The canonical SMILES for CID 166564669 is CC(C)(C)c1ccnc(-c2ccccc2-c2ccccc2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c6c(c4)Oc4ccccc4B6c4ccccc4O5)ccc3)c3ccccc32)c1.[Pt].

What is the InChIKey of CID 166564669?

The InChIKey is ZBAYKYOJBHYFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36BN3O3.Pt/c1-52(2,3)34-27-28-54-43(29-34)39-18-5-4-17-38(39)40-19-6-9-22-44(40)56-33-55(45-23-10-11-24-46(45)56)35-15-14-16-36(30-35)57-37-31-49-51-50(32-37)59-48-26-13-8-21-42(48)53(51)41-20-7-12-25-47(41)58-49;/h4-29,31H,1-3H3;/q-2;.

What are the key properties of CID 166564669?

CID 166564669 has a molecular weight of 956.77 g/mol, XLogP of 9.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166564669 is sourced from PubChem (CID 166564669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).