CID 140691250

C39H25IrN4O2Si — CID 140691250

IUPAC—
SMILES[Ir].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
InChIInChI=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;
InChIKeyDCYBXETZHIRRJP-UHFFFAOYSA-N
MW801.96 g/mol
LogP7.53
Rot. Bonds5

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 NameCID 140691250
PubChem CID140691250
Molecular FormulaC39H25IrN4O2Si
Molecular Weight801.96 g/mol
Exact Mass802.14
IUPAC Name—
SMILES[Ir].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
InChIInChI=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;
InChIKeyDCYBXETZHIRRJP-UHFFFAOYSA-N
XLogP7.53
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.96
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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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).