CID 172542013

C51H51IrN3O2Si2-2 — CID 172542013

About CID 172542013

CID 172542013 (PubChem CID 172542013) has the molecular formula C51H51IrN3O2Si2-2 and a molecular weight of 991.41 g/mol.

Molecular Properties

• Compound Name: CID 172542013
• PubChem CID: 172542013
• Molecular Formula: C51H51IrN3O2Si2-2
• Molecular Weight: 991.41 g/mol
• Exact Mass: 991.35
• IUPAC Name: —
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]ccc(-c3nc([Si](C)(C)C)co3)c2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C([2H])([2H])C(C)(C)C.[Ir]
• InChI: InChI=1S/C31H26NO.C20H25N2OSi2.Ir/c1-19-18-32-27(16-22(19)17-31(2,3)4)26-11-7-10-24-25-15-14-21-13-12-20-8-5-6-9-23(20)28(21)30(25)33-29(24)26;1-24(2,3)17-10-11-18(21-13-17)15-8-7-9-16(12-15)20-22-19(14-23-20)25(4,5)6;/h5-10,12-16,18H,17H2,1-4H3;7,9-14H,1-6H3;/q2*-1;/i1D3,17D2
• InChIKey: QFFBOEKIBSFRJK-SWTWTNFSSA-N
• XLogP: 12.94
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.41
LogP ≤ 5	12.94
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172542013?

The IUPAC name of CID 172542013 (CID 172542013) is not available.

What is the SMILES notation for CID 172542013?

The canonical SMILES for CID 172542013 is C[Si](C)(C)c1ccc(-c2[c-]ccc(-c3nc([Si](C)(C)C)co3)c2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C([2H])([2H])C(C)(C)C.[Ir].

What is the InChIKey of CID 172542013?

The InChIKey is QFFBOEKIBSFRJK-SWTWTNFSSA-N. The full InChI is InChI=1S/C31H26NO.C20H25N2OSi2.Ir/c1-19-18-32-27(16-22(19)17-31(2,3)4)26-11-7-10-24-25-15-14-21-13-12-20-8-5-6-9-23(20)28(21)30(25)33-29(24)26;1-24(2,3)17-10-11-18(21-13-17)15-8-7-9-16(12-15)20-22-19(14-23-20)25(4,5)6;/h5-10,12-16,18H,17H2,1-4H3;7,9-14H,1-6H3;/q2*-1;/i1D3,17D2;;.

What are the key properties of CID 172542013?

CID 172542013 has a molecular weight of 991.41 g/mol, XLogP of 12.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172542013 is sourced from PubChem (CID 172542013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).