CID 155610998

C42H48IrN4OSi-2 — CID 155610998

About CID 155610998

CID 155610998 (PubChem CID 155610998) has the molecular formula C42H48IrN4OSi-2 and a molecular weight of 845.18 g/mol.

Molecular Properties

• Compound Name: CID 155610998
• PubChem CID: 155610998
• Molecular Formula: C42H48IrN4OSi-2
• Molecular Weight: 845.18 g/mol
• Exact Mass: 845.32
• IUPAC Name: —
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)(c1ccnc(-c2[c-]ncc3c2oc2ncccc23)c1)C1CCCC1.[Ir]
• InChI: InChI=1S/C23H22N3O.C19H26NSi.Ir/c1-23(2,15-6-3-4-7-15)16-9-11-25-20(12-16)19-14-24-13-18-17-8-5-10-26-22(17)27-21(18)19;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h5,8-13,15H,3-4,6-7H2,1-2H3;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: CFZHCLGGVFWYQZ-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.18
LogP ≤ 5	10.39
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 155610998?

The IUPAC name of CID 155610998 (CID 155610998) is not available.

What is the SMILES notation for CID 155610998?

The canonical SMILES for CID 155610998 is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)(c1ccnc(-c2[c-]ncc3c2oc2ncccc23)c1)C1CCCC1.[Ir].

What is the InChIKey of CID 155610998?

The InChIKey is CFZHCLGGVFWYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3O.C19H26NSi.Ir/c1-23(2,15-6-3-4-7-15)16-9-11-25-20(12-16)19-14-24-13-18-17-8-5-10-26-22(17)27-21(18)19;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h5,8-13,15H,3-4,6-7H2,1-2H3;7-10,12,14H,13H2,1-6H3;/q2*-1;.

What are the key properties of CID 155610998?

CID 155610998 has a molecular weight of 845.18 g/mol, XLogP of 10.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 155610998 is sourced from PubChem (CID 155610998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).