CID 162425271

C20H20IrNO2- — CID 162425271

IUPAC—
SMILESCC(=O)/C=C(/C)O.[C-]1=CC2C3C=CC1(c1ccccn1)C=CC23.[Ir]
InChIInChI=1S/C15H12N.C5H8O2.Ir/c1-2-10-16-14(3-1)15-7-4-11-12(5-8-15)13(11)6-9-15;1-4(6)3-5(2)7;/h1-8,10-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyFVZWYZIUZNADSV-LWFKIUJUSA-N
MW498.60 g/mol
LogP3.72
Rot. Bonds2

About CID 162425271

CID 162425271 (PubChem CID 162425271) has the molecular formula C20H20IrNO2- and a molecular weight of 498.60 g/mol.

Molecular Properties

Compound NameCID 162425271
PubChem CID162425271
Molecular FormulaC20H20IrNO2-
Molecular Weight498.60 g/mol
Exact Mass499.11
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[C-]1=CC2C3C=CC1(c1ccccn1)C=CC23.[Ir]
InChIInChI=1S/C15H12N.C5H8O2.Ir/c1-2-10-16-14(3-1)15-7-4-11-12(5-8-15)13(11)6-9-15;1-4(6)3-5(2)7;/h1-8,10-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyFVZWYZIUZNADSV-LWFKIUJUSA-N
XLogP3.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162425271?
The IUPAC name of CID 162425271 (CID 162425271) is not available.
What is the SMILES notation for CID 162425271?
The canonical SMILES for CID 162425271 is CC(=O)/C=C(/C)O.[C-]1=CC2C3C=CC1(c1ccccn1)C=CC23.[Ir].
What is the InChIKey of CID 162425271?
The InChIKey is FVZWYZIUZNADSV-LWFKIUJUSA-N. The full InChI is InChI=1S/C15H12N.C5H8O2.Ir/c1-2-10-16-14(3-1)15-7-4-11-12(5-8-15)13(11)6-9-15;1-4(6)3-5(2)7;/h1-8,10-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 162425271?
CID 162425271 has a molecular weight of 498.60 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162425271 is sourced from PubChem (CID 162425271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).