CID 164729178

C67H45BN4O4Pt-2 — CID 164729178

About CID 164729178

CID 164729178 (PubChem CID 164729178) has the molecular formula C67H45BN4O4Pt-2 and a molecular weight of 1176.01 g/mol.

Molecular Properties

• Compound Name: CID 164729178
• PubChem CID: 164729178
• Molecular Formula: C67H45BN4O4Pt-2
• Molecular Weight: 1176.01 g/mol
• Exact Mass: 1175.32
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3c3c4c5c(cc32)Oc2cccc3c2B5c2c(cccc2O4)O3)c1.[Pt]
• InChI: InChI=1S/C67H45BN4O4.Pt/c1-66(2,3)41-32-33-69-58(34-41)72-50-35-42(28-30-46(50)59-52(72)37-57-62-65(59)76-56-27-15-25-54-61(56)68(62)60-53(74-54)24-14-26-55(60)75-57)73-43-29-31-47-51(36-43)71-38-70(49-23-13-22-48(64(49)71)67(47,4)5)63-44(39-16-8-6-9-17-39)20-12-21-45(63)40-18-10-7-11-19-40;/h6-34,37H,1-5H3;/q-2
• InChIKey: GZQSJRKIASPDLB-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 63.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.01
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 164729178?

The IUPAC name of CID 164729178 (CID 164729178) is not available.

What is the SMILES notation for CID 164729178?

The canonical SMILES for CID 164729178 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3c3c4c5c(cc32)Oc2cccc3c2B5c2c(cccc2O4)O3)c1.[Pt].

What is the InChIKey of CID 164729178?

The InChIKey is GZQSJRKIASPDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45BN4O4.Pt/c1-66(2,3)41-32-33-69-58(34-41)72-50-35-42(28-30-46(50)59-52(72)37-57-62-65(59)76-56-27-15-25-54-61(56)68(62)60-53(74-54)24-14-26-55(60)75-57)73-43-29-31-47-51(36-43)71-38-70(49-23-13-22-48(64(49)71)67(47,4)5)63-44(39-16-8-6-9-17-39)20-12-21-45(63)40-18-10-7-11-19-40;/h6-34,37H,1-5H3;/q-2;.

What are the key properties of CID 164729178?

CID 164729178 has a molecular weight of 1176.01 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164729178 is sourced from PubChem (CID 164729178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).