CID 176873974

C₄₈H₄₈IrN₂OSi-2 — CID 176873974

About CID 176873974

CID 176873974 (PubChem CID 176873974) has the molecular formula C₄₈H₄₈IrN₂OSi-2 and a molecular weight of 894.26 g/mol.

Molecular Properties

• Compound Name: CID 176873974
• PubChem CID: 176873974
• Molecular Formula: C₄₈H₄₈IrN₂OSi-2
• Molecular Weight: 894.26 g/mol
• Exact Mass: 894.35
• IUPAC Name: —
• SMILES: [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(CC)CC)ccn2)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
• InChI: InChI=1S/C31H26NO.C17H22NSi.Ir/c1-4-20(5-2)22-14-15-32-28(17-22)25-13-10-19(3)30-27-16-23-12-11-21-8-6-7-9-24(21)26(23)18-29(27)33-31(25)30;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h6-12,14-18,20H,4-5H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,20D;13D
• InChIKey: ZENSODNRSPRLJT-YIKAYBFVSA-N
• XLogP: 13.18
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.26
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 176873974?

The IUPAC name of CID 176873974 (CID 176873974) is not available.

What is the SMILES notation for CID 176873974?

The canonical SMILES for CID 176873974 is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(CC)CC)ccn2)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir].

What is the InChIKey of CID 176873974?

The InChIKey is ZENSODNRSPRLJT-YIKAYBFVSA-N. The full InChI is InChI=1S/C31H26NO.C17H22NSi.Ir/c1-4-20(5-2)22-14-15-32-28(17-22)25-13-10-19(3)30-27-16-23-12-11-21-8-6-7-9-24(21)26(23)18-29(27)33-31(25)30;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h6-12,14-18,20H,4-5H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,20D;13D;.

What are the key properties of CID 176873974?

CID 176873974 has a molecular weight of 894.26 g/mol, XLogP of 13.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176873974 is sourced from PubChem (CID 176873974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176873974 — identifiers, structure, computed properties (public domain)

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