CID 153495443

C₃₁H₂₀BN₅Pt — CID 153495443

About CID 153495443

CID 153495443 (PubChem CID 153495443) has the molecular formula C₃₁H₂₀BN₅Pt and a molecular weight of 668.43 g/mol.

Molecular Properties

• Compound Name: CID 153495443
• PubChem CID: 153495443
• Molecular Formula: C₃₁H₂₀BN₅Pt
• Molecular Weight: 668.43 g/mol
• Exact Mass: 668.15
• IUPAC Name: —
• SMILES: Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-n4cccn4)[c-]c3N12.[Pt+2]
• InChI: InChI=1S/C31H20BN5.Pt/c1-35-18-16-33-31(35)21-11-13-25-23-7-2-4-9-27(23)32-28-10-5-3-8-24(28)26-14-12-22(36-17-6-15-34-36)20-30(26)37(32)29(25)19-21;/h2-18H,1H3;/q-2;+2
• InChIKey: HEXBZIDMCLJXMI-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.43
LogP ≤ 5	4.78
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 153495443?

The IUPAC name of CID 153495443 (CID 153495443) is not available.

What is the SMILES notation for CID 153495443?

The canonical SMILES for CID 153495443 is Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-n4cccn4)[c-]c3N12.[Pt+2].

What is the InChIKey of CID 153495443?

The InChIKey is HEXBZIDMCLJXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BN5.Pt/c1-35-18-16-33-31(35)21-11-13-25-23-7-2-4-9-27(23)32-28-10-5-3-8-24(28)26-14-12-22(36-17-6-15-34-36)20-30(26)37(32)29(25)19-21;/h2-18H,1H3;/q-2;+2.

What are the key properties of CID 153495443?

CID 153495443 has a molecular weight of 668.43 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153495443 is sourced from PubChem (CID 153495443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153495443 — identifiers, structure, computed properties (public domain)

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