CID 177090233

C65H56BN5OPt-2 — CID 177090233

About CID 177090233

CID 177090233 (PubChem CID 177090233) has the molecular formula C65H56BN5OPt-2 and a molecular weight of 1134.12 g/mol.

Molecular Properties

• Compound Name: CID 177090233
• PubChem CID: 177090233
• Molecular Formula: C65H56BN5OPt-2
• Molecular Weight: 1134.12 g/mol
• Exact Mass: 1133.46
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C(C)(C)C)cc(-c3ccccc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4cc(C(C)(C)C)cc(N5B(c6ccccc6)n6c7ccccc7c7cc[c-]c5c76)n4)ccc3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C65H56BN5O.Pt/c1-63(2,3)46-40-59(70-58-37-23-33-52-51-32-18-19-34-55(51)71(62(52)58)66(70)48-28-16-11-17-29-48)67-60(41-46)72-50-31-22-30-49(42-50)68-43-69(57-36-21-20-35-56(57)68)61-53(44-24-12-9-13-25-44)38-47(65(7,8)64(4,5)6)39-54(61)45-26-14-10-15-27-45;/h9-36,38-41H,1-8H3;/q-2;/i9D,12D,13D,24D,25D
• InChIKey: UGWJSCYNDPIONL-LMHJFSDMSA-N
• XLogP: 15.75
• TPSA: 40.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.12
LogP ≤ 5	15.75
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 177090233?

The IUPAC name of CID 177090233 (CID 177090233) is not available.

What is the SMILES notation for CID 177090233?

The canonical SMILES for CID 177090233 is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C(C)(C)C)cc(-c3ccccc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4cc(C(C)(C)C)cc(N5B(c6ccccc6)n6c7ccccc7c7cc[c-]c5c76)n4)ccc3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of CID 177090233?

The InChIKey is UGWJSCYNDPIONL-LMHJFSDMSA-N. The full InChI is InChI=1S/C65H56BN5O.Pt/c1-63(2,3)46-40-59(70-58-37-23-33-52-51-32-18-19-34-55(51)71(62(52)58)66(70)48-28-16-11-17-29-48)67-60(41-46)72-50-31-22-30-49(42-50)68-43-69(57-36-21-20-35-56(57)68)61-53(44-24-12-9-13-25-44)38-47(65(7,8)64(4,5)6)39-54(61)45-26-14-10-15-27-45;/h9-36,38-41H,1-8H3;/q-2;/i9D,12D,13D,24D,25D;.

What are the key properties of CID 177090233?

CID 177090233 has a molecular weight of 1134.12 g/mol, XLogP of 15.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177090233 is sourced from PubChem (CID 177090233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).