CID 167355196

C62H64FIrN3OSi-2 — CID 167355196

About CID 167355196

CID 167355196 (PubChem CID 167355196) has the molecular formula C62H64FIrN3OSi-2 and a molecular weight of 1111.55 g/mol.

Molecular Properties

• Compound Name: CID 167355196
• PubChem CID: 167355196
• Molecular Formula: C62H64FIrN3OSi-2
• Molecular Weight: 1111.55 g/mol
• Exact Mass: 1111.48
• IUPAC Name: —
• SMILES: CC(C)c1cc(C(C)C)c(-n2c(-c3[c-]cc4oc5cc6ccc7ccccc7c6cc5c4c3)nc3ccccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Si](C)(C)C)cn2)c(F)c1.[Ir]
• InChI: InChI=1S/C42H37N2O.C20H27FNSi.Ir/c1-24(2)30-20-32(25(3)4)41(33(21-30)26(5)6)44-38-14-10-9-13-37(38)43-42(44)29-17-18-39-35(19-29)36-23-34-28(22-40(36)45-39)16-15-27-11-7-8-12-31(27)34;1-14-8-9-16(17(21)10-14)18-11-15(12-20(2,3)4)19(13-22-18)23(5,6)7;/h7-16,18-26H,1-6H3;8,10-11,13H,12H2,1-7H3;/q2*-1;/i;1D3,12D2
• InChIKey: RJPUVZLUGZYXBU-WPTRDWCISA-N
• XLogP: 17.20
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.55
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 167355196?

The IUPAC name of CID 167355196 (CID 167355196) is not available.

What is the SMILES notation for CID 167355196?

The canonical SMILES for CID 167355196 is CC(C)c1cc(C(C)C)c(-n2c(-c3[c-]cc4oc5cc6ccc7ccccc7c6cc5c4c3)nc3ccccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Si](C)(C)C)cn2)c(F)c1.[Ir].

What is the InChIKey of CID 167355196?

The InChIKey is RJPUVZLUGZYXBU-WPTRDWCISA-N. The full InChI is InChI=1S/C42H37N2O.C20H27FNSi.Ir/c1-24(2)30-20-32(25(3)4)41(33(21-30)26(5)6)44-38-14-10-9-13-37(38)43-42(44)29-17-18-39-35(19-29)36-23-34-28(22-40(36)45-39)16-15-27-11-7-8-12-31(27)34;1-14-8-9-16(17(21)10-14)18-11-15(12-20(2,3)4)19(13-22-18)23(5,6)7;/h7-16,18-26H,1-6H3;8,10-11,13H,12H2,1-7H3;/q2*-1;/i;1D3,12D2;.

What are the key properties of CID 167355196?

CID 167355196 has a molecular weight of 1111.55 g/mol, XLogP of 17.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167355196 is sourced from PubChem (CID 167355196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).