CID 58225115

C45H33B2IrN3O4 — CID 58225115

IUPAC—
SMILESOB(O)c1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O[B]Oc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H12BNO2.C17H13BNO2.C11H8N.Ir/c20-18-21-16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-19-17;20-18(21)16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-19-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-12,20H;1-6,8-12,20-21H;1-6,8-9H;/q3*-1;+3
InChIKeyPKGSCYFHTZGFEA-UHFFFAOYSA-N
MW893.62 g/mol
LogP7.56
Rot. Bonds8

About CID 58225115

CID 58225115 (PubChem CID 58225115) has the molecular formula C45H33B2IrN3O4 and a molecular weight of 893.62 g/mol.

Molecular Properties

Compound NameCID 58225115
PubChem CID58225115
Molecular FormulaC45H33B2IrN3O4
Molecular Weight893.62 g/mol
Exact Mass894.23
IUPAC Name—
SMILESOB(O)c1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O[B]Oc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H12BNO2.C17H13BNO2.C11H8N.Ir/c20-18-21-16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-19-17;20-18(21)16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-19-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-12,20H;1-6,8-12,20-21H;1-6,8-9H;/q3*-1;+3
InChIKeyPKGSCYFHTZGFEA-UHFFFAOYSA-N
XLogP7.56
TPSA108.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.62
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58225115?
The IUPAC name of CID 58225115 (CID 58225115) is not available.
What is the SMILES notation for CID 58225115?
The canonical SMILES for CID 58225115 is OB(O)c1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O[B]Oc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 58225115?
The InChIKey is PKGSCYFHTZGFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BNO2.C17H13BNO2.C11H8N.Ir/c20-18-21-16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-19-17;20-18(21)16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-19-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-12,20H;1-6,8-12,20-21H;1-6,8-9H;/q3*-1;+3.
What are the key properties of CID 58225115?
CID 58225115 has a molecular weight of 893.62 g/mol, XLogP of 7.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58225115 is sourced from PubChem (CID 58225115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).