CID 164782732

C54H39B2N8OPt-3 — CID 164782732

About CID 164782732

CID 164782732 (PubChem CID 164782732) has the molecular formula C54H39B2N8OPt-3 and a molecular weight of 1041.72 g/mol.

Molecular Properties

• Compound Name: CID 164782732
• PubChem CID: 164782732
• Molecular Formula: C54H39B2N8OPt-3
• Molecular Weight: 1041.72 g/mol
• Exact Mass: 1041.37
• IUPAC Name: —
• SMILES: [2H]c1nc(Oc2[c-]c3c(cc2)c2c([2H])c([2H])c([2H])c([2H])c2n3-c2nc3ccccc3n2C([2H])([2H])[2H])[c-]c(N2[CH-]N(c3c(/C4=C/C=C\N/C=C\C=C/[B]4)cccc3/C3=C/C=C\N/C=C\C=C/[B]3)c3ccccc32)c1[2H].[Pt]
• InChI: InChI=1S/C54H39B2N8O.Pt/c1-61-48-22-5-3-20-46(48)60-54(61)64-47-21-4-2-15-40(47)41-26-25-39(36-51(41)64)65-52-35-38(27-34-59-52)62-37-63(50-24-7-6-23-49(50)62)53-42(44-18-13-32-57-30-10-8-28-55-44)16-12-17-43(53)45-19-14-33-58-31-11-9-29-56-45;/h2-34,37,57-58H,1H3;/q-3;/b28-8-,29-9-,30-10-,31-11-,32-13-,33-14-,44-18-,45-19-;/i1D3,2D,4D,15D,21D,27D,34D
• InChIKey: LYPDMNMMOIYWRZ-PFHOKJNQSA-N
• XLogP: 11.24
• TPSA: 75.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.72
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 164782732?

The IUPAC name of CID 164782732 (CID 164782732) is not available.

What is the SMILES notation for CID 164782732?

The canonical SMILES for CID 164782732 is [2H]c1nc(Oc2[c-]c3c(cc2)c2c([2H])c([2H])c([2H])c([2H])c2n3-c2nc3ccccc3n2C([2H])([2H])[2H])[c-]c(N2[CH-]N(c3c(/C4=C/C=C\N/C=C\C=C/[B]4)cccc3/C3=C/C=C\N/C=C\C=C/[B]3)c3ccccc32)c1[2H].[Pt].

What is the InChIKey of CID 164782732?

The InChIKey is LYPDMNMMOIYWRZ-PFHOKJNQSA-N. The full InChI is InChI=1S/C54H39B2N8O.Pt/c1-61-48-22-5-3-20-46(48)60-54(61)64-47-21-4-2-15-40(47)41-26-25-39(36-51(41)64)65-52-35-38(27-34-59-52)62-37-63(50-24-7-6-23-49(50)62)53-42(44-18-13-32-57-30-10-8-28-55-44)16-12-17-43(53)45-19-14-33-58-31-11-9-29-56-45;/h2-34,37,57-58H,1H3;/q-3;/b28-8-,29-9-,30-10-,31-11-,32-13-,33-14-,44-18-,45-19-;/i1D3,2D,4D,15D,21D,27D,34D;.

What are the key properties of CID 164782732?

CID 164782732 has a molecular weight of 1041.72 g/mol, XLogP of 11.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164782732 is sourced from PubChem (CID 164782732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).