CID 176843944

C72H63N4OPtSi-3 — CID 176843944

About CID 176843944

CID 176843944 (PubChem CID 176843944) has the molecular formula C72H63N4OPtSi-3 and a molecular weight of 1223.49 g/mol.

Molecular Properties

• Compound Name: CID 176843944
• PubChem CID: 176843944
• Molecular Formula: C72H63N4OPtSi-3
• Molecular Weight: 1223.49 g/mol
• Exact Mass: 1222.44
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c6c(c4)[Si](c4ccccc4)(c4ccccc4)c4cccc(c46)n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C72H63N4OSi.Pt/c1-70(2,3)50-38-39-73-66(43-50)76-62-36-23-37-64-67(62)68-63(76)45-55(46-65(68)78(64,56-28-15-11-16-29-56)57-30-17-12-18-31-57)77-54-27-21-26-53(44-54)74-47-75(61-35-20-19-34-60(61)74)69-58(48-24-13-10-14-25-48)32-22-33-59(69)49-40-51(71(4,5)6)42-52(41-49)72(7,8)9;/h10-43,46-47H,1-9H3;/q-3
• InChIKey: MAFSZHHUNRSHKO-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.49
LogP ≤ 5	15.90
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'}

Frequently Asked Questions

What is the IUPAC name of CID 176843944?

The IUPAC name of CID 176843944 (CID 176843944) is not available.

What is the SMILES notation for CID 176843944?

The canonical SMILES for CID 176843944 is CC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c6c(c4)[Si](c4ccccc4)(c4ccccc4)c4cccc(c46)n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of CID 176843944?

The InChIKey is MAFSZHHUNRSHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H63N4OSi.Pt/c1-70(2,3)50-38-39-73-66(43-50)76-62-36-23-37-64-67(62)68-63(76)45-55(46-65(68)78(64,56-28-15-11-16-29-56)57-30-17-12-18-31-57)77-54-27-21-26-53(44-54)74-47-75(61-35-20-19-34-60(61)74)69-58(48-24-13-10-14-25-48)32-22-33-59(69)49-40-51(71(4,5)6)42-52(41-49)72(7,8)9;/h10-43,46-47H,1-9H3;/q-3;.

What are the key properties of CID 176843944?

CID 176843944 has a molecular weight of 1223.49 g/mol, XLogP of 15.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176843944 is sourced from PubChem (CID 176843944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).