CID 164734295

C59H42BN5OPt-2 — CID 164734295

About CID 164734295

CID 164734295 (PubChem CID 164734295) has the molecular formula C59H42BN5OPt-2 and a molecular weight of 1045.93 g/mol.

Molecular Properties

• Compound Name: CID 164734295
• PubChem CID: 164734295
• Molecular Formula: C59H42BN5OPt-2
• Molecular Weight: 1045.93 g/mol
• Exact Mass: 1045.33
• IUPAC Name: —
• SMILES: [2H]C([2H])([2H])[n+]1[c-]n2c3c4c(ccc31)c1ccccc1n4B(c1c(-c3ccccc3)cccc1-c1ccccc1)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)[c-]c1-2.[Pt]
• InChI: InChI=1S/C59H42BN5O.Pt/c1-59(2,3)40-32-33-61-55(34-40)64-50-24-13-11-20-45(50)47-28-26-41(35-53(47)64)66-42-27-30-49-54(36-42)63-37-62(4)52-31-29-48-46-21-12-14-25-51(46)65(57(48)58(52)63)60(49)56-43(38-16-7-5-8-17-38)22-15-23-44(56)39-18-9-6-10-19-39;/h5-34H,1-4H3;/q-2;/i4D3
• InChIKey: BXWWCYCGFOIKQI-NXIGQQGZSA-N
• XLogP: 11.84
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.93
LogP ≤ 5	11.84
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164734295?

The IUPAC name of CID 164734295 (CID 164734295) is not available.

What is the SMILES notation for CID 164734295?

The canonical SMILES for CID 164734295 is [2H]C([2H])([2H])[n+]1[c-]n2c3c4c(ccc31)c1ccccc1n4B(c1c(-c3ccccc3)cccc1-c1ccccc1)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)[c-]c1-2.[Pt].

What is the InChIKey of CID 164734295?

The InChIKey is BXWWCYCGFOIKQI-NXIGQQGZSA-N. The full InChI is InChI=1S/C59H42BN5O.Pt/c1-59(2,3)40-32-33-61-55(34-40)64-50-24-13-11-20-45(50)47-28-26-41(35-53(47)64)66-42-27-30-49-54(36-42)63-37-62(4)52-31-29-48-46-21-12-14-25-51(46)65(57(48)58(52)63)60(49)56-43(38-16-7-5-8-17-38)22-15-23-44(56)39-18-9-6-10-19-39;/h5-34H,1-4H3;/q-2;/i4D3;.

What are the key properties of CID 164734295?

CID 164734295 has a molecular weight of 1045.93 g/mol, XLogP of 11.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164734295 is sourced from PubChem (CID 164734295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).