CID 164779037

C66H48BN5OPt-2 — CID 164779037

About CID 164779037

CID 164779037 (PubChem CID 164779037) has the molecular formula C66H48BN5OPt-2 and a molecular weight of 1149.13 g/mol.

Molecular Properties

• Compound Name: CID 164779037
• PubChem CID: 164779037
• Molecular Formula: C66H48BN5OPt-2
• Molecular Weight: 1149.13 g/mol
• Exact Mass: 1148.46
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n3c4c5c(ccc42)c2ccccc2n5B(c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c2ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)[c-]c2-3)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C66H48BN5O.Pt/c1-42-18-16-19-43(2)62(42)67-55-34-31-48(73-47-30-32-53-51-24-12-14-28-56(51)71(59(53)39-47)61-38-46(36-37-68-61)66(3,4)5)40-60(55)70-41-69(58-35-33-54-52-25-13-15-29-57(52)72(67)64(54)65(58)70)63-49(44-20-8-6-9-21-44)26-17-27-50(63)45-22-10-7-11-23-45;/h6-38H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,9D,10D,11D,20D,21D,22D,23D
• InChIKey: FVPDRRUXHCTZOY-MUNZVCNLSA-N
• XLogP: 13.91
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.13
LogP ≤ 5	13.91
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 164779037?

The IUPAC name of CID 164779037 (CID 164779037) is not available.

What is the SMILES notation for CID 164779037?

The canonical SMILES for CID 164779037 is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n3c4c5c(ccc42)c2ccccc2n5B(c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c2ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)[c-]c2-3)c([2H])c1[2H].[Pt].

What is the InChIKey of CID 164779037?

The InChIKey is FVPDRRUXHCTZOY-MUNZVCNLSA-N. The full InChI is InChI=1S/C66H48BN5O.Pt/c1-42-18-16-19-43(2)62(42)67-55-34-31-48(73-47-30-32-53-51-24-12-14-28-56(51)71(59(53)39-47)61-38-46(36-37-68-61)66(3,4)5)40-60(55)70-41-69(58-35-33-54-52-25-13-15-29-57(52)72(67)64(54)65(58)70)63-49(44-20-8-6-9-21-44)26-17-27-50(63)45-22-10-7-11-23-45;/h6-38H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,9D,10D,11D,20D,21D,22D,23D;.

What are the key properties of CID 164779037?

CID 164779037 has a molecular weight of 1149.13 g/mol, XLogP of 13.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164779037 is sourced from PubChem (CID 164779037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).