CID 157461864

C52H37BN8Pt2+4 — CID 157461864

About CID 157461864

CID 157461864 (PubChem CID 157461864) has the molecular formula C52H37BN8Pt2+4 and a molecular weight of 1175.90 g/mol.

Molecular Properties

• Compound Name: CID 157461864
• PubChem CID: 157461864
• Molecular Formula: C52H37BN8Pt2+4
• Molecular Weight: 1175.90 g/mol
• Exact Mass: 1175.26
• IUPAC Name: —
• SMILES: C[N+]1=C=[N+](c2[c-]c(C3(c4cc[n-]n4)c4ccccc4-c4ccccc43)ccc2)C=C1.C[N+]1=C=[N+](c2[c-]c(C3(c4cc[n-]n4)c4ccccc4-c4ccccc43)ccc2)C=C1.[2H][B].[Pt+2].[Pt+2]
• InChI: InChI=1S/2C26H18N4.BH.2Pt/c2*1-29-15-16-30(18-29)20-8-6-7-19(17-20)26(25-13-14-27-28-25)23-11-4-2-9-21(23)22-10-3-5-12-24(22)26;;;/h2*2-16H,1H3;1H;;/q;;;2*+2/i;;1D
• InChIKey: GUVMPQCAIGEBFT-JCJDDGPNSA-N
• XLogP: 7.64
• TPSA: 66.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.90
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 157461864?

The IUPAC name of CID 157461864 (CID 157461864) is not available.

What is the SMILES notation for CID 157461864?

The canonical SMILES for CID 157461864 is C[N+]1=C=[N+](c2[c-]c(C3(c4cc[n-]n4)c4ccccc4-c4ccccc43)ccc2)C=C1.C[N+]1=C=[N+](c2[c-]c(C3(c4cc[n-]n4)c4ccccc4-c4ccccc43)ccc2)C=C1.[2H][B].[Pt+2].[Pt+2].

What is the InChIKey of CID 157461864?

The InChIKey is GUVMPQCAIGEBFT-JCJDDGPNSA-N. The full InChI is InChI=1S/2C26H18N4.BH.2Pt/c2*1-29-15-16-30(18-29)20-8-6-7-19(17-20)26(25-13-14-27-28-25)23-11-4-2-9-21(23)22-10-3-5-12-24(22)26;;;/h2*2-16H,1H3;1H;;/q;;;2*+2/i;;1D;;.

What are the key properties of CID 157461864?

CID 157461864 has a molecular weight of 1175.90 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157461864 is sourced from PubChem (CID 157461864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).