CID 164782864

C67H64B2N7OPt-3 — CID 164782864

About CID 164782864

CID 164782864 (PubChem CID 164782864) has the molecular formula C67H64B2N7OPt-3 and a molecular weight of 1203.02 g/mol.

Molecular Properties

• Compound Name: CID 164782864
• PubChem CID: 164782864
• Molecular Formula: C67H64B2N7OPt-3
• Molecular Weight: 1203.02 g/mol
• Exact Mass: 1202.52
• IUPAC Name: —
• SMILES: [2H]C([2H])([2H])n1c(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(/C7=C/C=C\N/C=C\C=C/[B]7)cc(C(C)(C)C)cc6/C6=C/C=C\N/C=C\C=C/[B]6)c6ccccc65)cc(C(C)(C)C)c4)ccc3c3cc(C(C)(C)C)ccc32)nc2ccccc21.[Pt]
• InChI: InChI=1S/C67H64B2N7O.Pt/c1-65(2,3)45-27-30-58-52(39-45)51-29-28-49(43-62(51)76(58)64-72-57-23-11-12-24-59(57)73(64)10)77-50-38-46(66(4,5)6)37-48(42-50)74-44-75(61-26-14-13-25-60(61)74)63-53(55-21-19-35-70-33-17-15-31-68-55)40-47(67(7,8)9)41-54(63)56-22-20-36-71-34-18-16-32-69-56;/h11-41,44,70-71H,1-10H3;/q-3;/b31-15-,32-16-,33-17-,34-18-,35-19-,36-20-,55-21-,56-22-;/i10D3
• InChIKey: RJBIVHRTBRMEDL-GGEUZBDBSA-N
• XLogP: 15.74
• TPSA: 62.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.02
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 164782864?

The IUPAC name of CID 164782864 (CID 164782864) is not available.

What is the SMILES notation for CID 164782864?

The canonical SMILES for CID 164782864 is [2H]C([2H])([2H])n1c(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(/C7=C/C=C\N/C=C\C=C/[B]7)cc(C(C)(C)C)cc6/C6=C/C=C\N/C=C\C=C/[B]6)c6ccccc65)cc(C(C)(C)C)c4)ccc3c3cc(C(C)(C)C)ccc32)nc2ccccc21.[Pt].

What is the InChIKey of CID 164782864?

The InChIKey is RJBIVHRTBRMEDL-GGEUZBDBSA-N. The full InChI is InChI=1S/C67H64B2N7O.Pt/c1-65(2,3)45-27-30-58-52(39-45)51-29-28-49(43-62(51)76(58)64-72-57-23-11-12-24-59(57)73(64)10)77-50-38-46(66(4,5)6)37-48(42-50)74-44-75(61-26-14-13-25-60(61)74)63-53(55-21-19-35-70-33-17-15-31-68-55)40-47(67(7,8)9)41-54(63)56-22-20-36-71-34-18-16-32-69-56;/h11-41,44,70-71H,1-10H3;/q-3;/b31-15-,32-16-,33-17-,34-18-,35-19-,36-20-,55-21-,56-22-;/i10D3;.

What are the key properties of CID 164782864?

CID 164782864 has a molecular weight of 1203.02 g/mol, XLogP of 15.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164782864 is sourced from PubChem (CID 164782864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).