C39H39IrN2O2

C39H43IrN2O2- — CID 175684395

IUPAC—
SMILESC.C.C.C.CC(=O)C=C(C)[O-].[Ir].[c]1ccccc1-c1nccc2ccccc12.[c]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C5H8O2.4CH4.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;;/h2*1-7,9-11H;3,6H,1-2H3;4*1H4;/p-1
InChIKeyUQKBNPMLCLFTDU-UHFFFAOYSA-M
MW764.00 g/mol
LogP9.79
Rot. Bonds3

About C39H39IrN2O2

C39H39IrN2O2 (PubChem CID 175684395) has the molecular formula C39H43IrN2O2- and a molecular weight of 764.00 g/mol.

Molecular Properties

Compound NameC39H39IrN2O2
PubChem CID175684395
Molecular FormulaC39H43IrN2O2-
Molecular Weight764.00 g/mol
Exact Mass764.30
IUPAC Name—
SMILESC.C.C.C.CC(=O)C=C(C)[O-].[Ir].[c]1ccccc1-c1nccc2ccccc12.[c]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C5H8O2.4CH4.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;;/h2*1-7,9-11H;3,6H,1-2H3;4*1H4;/p-1
InChIKeyUQKBNPMLCLFTDU-UHFFFAOYSA-M
XLogP9.79
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.00
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
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carbanide;iridium;1-phenylisoquinoline
CID 166502152
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CID 159758590
5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid
CID 106696372
bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate
CID 23332500
bis(cobalt(3+));methanol;methanolate;tetrakis((Z)-4-oxopent-2-en-2-olate);tridecakis(oxygen(2-));bis(N-pyridin-2-ylpyridin-2-amine);hexakis(vanadium)
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Frequently Asked Questions

What is the IUPAC name of C39H39IrN2O2?
The IUPAC name of C39H39IrN2O2 (CID 175684395) is not available.
What is the SMILES notation for C39H39IrN2O2?
The canonical SMILES for C39H39IrN2O2 is C.C.C.C.CC(=O)C=C(C)[O-].[Ir].[c]1ccccc1-c1nccc2ccccc12.[c]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of C39H39IrN2O2?
The InChIKey is UQKBNPMLCLFTDU-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H10N.C5H8O2.4CH4.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;;/h2*1-7,9-11H;3,6H,1-2H3;4*1H4;/p-1.
What are the key properties of C39H39IrN2O2?
C39H39IrN2O2 has a molecular weight of 764.00 g/mol, XLogP of 9.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for C39H39IrN2O2 is sourced from PubChem (CID 175684395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).