CID 58621314

C49H50IrN3O4 — CID 58621314

IUPAC—
SMILES[Ir+3].[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCCCCCCOc1cccnc1-c1[c-]c(ccc1)-c1ncccc1OCCCCCCCCO2
InChIInChI=1S/C49H50N3O4.Ir/c1-3-7-11-35-55-46-21-15-31-50-48(46)40-17-13-18-41(37-40)49-47(22-16-32-51-49)56-36-12-8-4-2-6-10-34-54-43-29-25-39(26-30-43)45-20-14-19-44(52-45)38-23-27-42(28-24-38)53-33-9-5-1;/h13-23,25,27-32H,1-12,33-36H2;/q-3;+3
InChIKeyJPVAOCPLOBWBEU-UHFFFAOYSA-N
MW937.17 g/mol
LogP11.85
Rot. Bonds

About CID 58621314

CID 58621314 (PubChem CID 58621314) has the molecular formula C49H50IrN3O4 and a molecular weight of 937.17 g/mol.

Molecular Properties

Compound NameCID 58621314
PubChem CID58621314
Molecular FormulaC49H50IrN3O4
Molecular Weight937.17 g/mol
Exact Mass937.34
IUPAC Name—
SMILES[Ir+3].[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCCCCCCOc1cccnc1-c1[c-]c(ccc1)-c1ncccc1OCCCCCCCCO2
InChIInChI=1S/C49H50N3O4.Ir/c1-3-7-11-35-55-46-21-15-31-50-48(46)40-17-13-18-41(37-40)49-47(22-16-32-51-49)56-36-12-8-4-2-6-10-34-54-43-29-25-39(26-30-43)45-20-14-19-44(52-45)38-23-27-42(28-24-38)53-33-9-5-1;/h13-23,25,27-32H,1-12,33-36H2;/q-3;+3
InChIKeyJPVAOCPLOBWBEU-UHFFFAOYSA-N
XLogP11.85
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.17
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58621314?
The IUPAC name of CID 58621314 (CID 58621314) is not available.
What is the SMILES notation for CID 58621314?
The canonical SMILES for CID 58621314 is [Ir+3].[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCCCCCCOc1cccnc1-c1[c-]c(ccc1)-c1ncccc1OCCCCCCCCO2.
What is the InChIKey of CID 58621314?
The InChIKey is JPVAOCPLOBWBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N3O4.Ir/c1-3-7-11-35-55-46-21-15-31-50-48(46)40-17-13-18-41(37-40)49-47(22-16-32-51-49)56-36-12-8-4-2-6-10-34-54-43-29-25-39(26-30-43)45-20-14-19-44(52-45)38-23-27-42(28-24-38)53-33-9-5-1;/h13-23,25,27-32H,1-12,33-36H2;/q-3;+3.
What are the key properties of CID 58621314?
CID 58621314 has a molecular weight of 937.17 g/mol, XLogP of 11.85, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58621314 is sourced from PubChem (CID 58621314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).