CID 140691250

C₃₉H₂₅IrN₄O₂Si — CID 140691250

About CID 140691250

CID 140691250 (PubChem CID 140691250) has the molecular formula C₃₉H₂₅IrN₄O₂Si and a molecular weight of 801.96 g/mol.

Molecular Properties

• Compound Name: CID 140691250
• PubChem CID: 140691250
• Molecular Formula: C₃₉H₂₅IrN₄O₂Si
• Molecular Weight: 801.96 g/mol
• Exact Mass: 802.14
• IUPAC Name: —
• SMILES: [Ir].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
• InChI: InChI=1S/C39H25N4O2Si.Ir/c1-3-14-27(15-4-1)46(28-16-5-2-6-17-28)35-23-12-22-33-37(35)42-39(45-33)43-31-20-7-8-21-32(31)44-34-25-26-13-11-18-29(36(26)41-38(34)43)30-19-9-10-24-40-30;/h1-25H
• InChIKey: DCYBXETZHIRRJP-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 64.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.96
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 140691250?

The IUPAC name of CID 140691250 (CID 140691250) is not available.

What is the SMILES notation for CID 140691250?

The canonical SMILES for CID 140691250 is [Ir].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1.

What is the InChIKey of CID 140691250?

The InChIKey is DCYBXETZHIRRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N4O2Si.Ir/c1-3-14-27(15-4-1)46(28-16-5-2-6-17-28)35-23-12-22-33-37(35)42-39(45-33)43-31-20-7-8-21-32(31)44-34-25-26-13-11-18-29(36(26)41-38(34)43)30-19-9-10-24-40-30;/h1-25H;.

What are the key properties of CID 140691250?

CID 140691250 has a molecular weight of 801.96 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140691250 is sourced from PubChem (CID 140691250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140691250 — identifiers, structure, computed properties (public domain)

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