CID 154595117

C59H41N7Pt-2 — CID 154595117

About CID 154595117

CID 154595117 (PubChem CID 154595117) has the molecular formula C59H41N7Pt-2 and a molecular weight of 1053.17 g/mol.

Molecular Properties

• Compound Name: CID 154595117
• PubChem CID: 154595117
• Molecular Formula: C59H41N7Pt-2
• Molecular Weight: 1053.17 g/mol
• Exact Mass: 1052.37
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(-n4c5[c-]c6c(cc5n5c7ccccc7nc45)c4ccccc4n6-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C59H41N7.Pt/c1-59(2,3)41-32-33-60-56(34-41)65-49-28-12-10-24-46(49)47-36-54-55(37-53(47)65)64(58-61-48-27-11-13-29-50(48)66(54)58)43-23-16-22-42(35-43)62-38-63(52-31-15-14-30-51(52)62)57-44(39-18-6-4-7-19-39)25-17-26-45(57)40-20-8-5-9-21-40;/h4-34,36H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,18D,19D,20D,21D
• InChIKey: ALXOFKMZLBYKKL-KCPOJDHNSA-N
• XLogP: 13.17
• TPSA: 48.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.17
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 154595117?

The IUPAC name of CID 154595117 (CID 154595117) is not available.

What is the SMILES notation for CID 154595117?

The canonical SMILES for CID 154595117 is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(-n4c5[c-]c6c(cc5n5c7ccccc7nc45)c4ccccc4n6-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of CID 154595117?

The InChIKey is ALXOFKMZLBYKKL-KCPOJDHNSA-N. The full InChI is InChI=1S/C59H41N7.Pt/c1-59(2,3)41-32-33-60-56(34-41)65-49-28-12-10-24-46(49)47-36-54-55(37-53(47)65)64(58-61-48-27-11-13-29-50(48)66(54)58)43-23-16-22-42(35-43)62-38-63(52-31-15-14-30-51(52)62)57-44(39-18-6-4-7-19-39)25-17-26-45(57)40-20-8-5-9-21-40;/h4-34,36H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,18D,19D,20D,21D;.

What are the key properties of CID 154595117?

CID 154595117 has a molecular weight of 1053.17 g/mol, XLogP of 13.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 154595117 is sourced from PubChem (CID 154595117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).