CID 153495595

C₃₂H₂₂BN₅Pt — CID 153495595

About CID 153495595

CID 153495595 (PubChem CID 153495595) has the molecular formula C₃₂H₂₂BN₅Pt and a molecular weight of 682.45 g/mol.

Molecular Properties

• Compound Name: CID 153495595
• PubChem CID: 153495595
• Molecular Formula: C₃₂H₂₂BN₅Pt
• Molecular Weight: 682.45 g/mol
• Exact Mass: 682.16
• IUPAC Name: —
• SMILES: [Pt+4].[c-]1c2ccc3c1N1B(c4ccccc4-3)c3ccccc3-c3ccc([c-]c31)N1C=CN([CH-]1)CCN1C=CN2[CH-]1
• InChI: InChI=1S/C32H22BN5.Pt/c1-3-7-29-25(5-1)27-11-9-23-19-31(27)38-32-20-24(10-12-28(32)26-6-2-4-8-30(26)33(29)38)37-18-16-35(22-37)14-13-34-15-17-36(23)21-34;/h1-12,15-18,21-22H,13-14H2;/q-4;+4
• InChIKey: FLIUKGZWOBWDGI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.45
LogP ≤ 5	4.63
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'}

Frequently Asked Questions

What is the IUPAC name of CID 153495595?

The IUPAC name of CID 153495595 (CID 153495595) is not available.

What is the SMILES notation for CID 153495595?

The canonical SMILES for CID 153495595 is [Pt+4].[c-]1c2ccc3c1N1B(c4ccccc4-3)c3ccccc3-c3ccc([c-]c31)N1C=CN([CH-]1)CCN1C=CN2[CH-]1.

What is the InChIKey of CID 153495595?

The InChIKey is FLIUKGZWOBWDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BN5.Pt/c1-3-7-29-25(5-1)27-11-9-23-19-31(27)38-32-20-24(10-12-28(32)26-6-2-4-8-30(26)33(29)38)37-18-16-35(22-37)14-13-34-15-17-36(23)21-34;/h1-12,15-18,21-22H,13-14H2;/q-4;+4.

What are the key properties of CID 153495595?

CID 153495595 has a molecular weight of 682.45 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153495595 is sourced from PubChem (CID 153495595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153495595 — identifiers, structure, computed properties (public domain)

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