2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol

C20H22ClIrN2O2- — CID 58330980

IUPAC2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(Cl)cc1.[Ir]
InChIInChI=1S/C15H10ClN2.C5H12O2.Ir/c1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-4(6)3-5(2)7;/h2-6,8-9H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyVQWNQYQLCMVPAH-UHFFFAOYSA-N
MW550.08 g/mol
LogP4.19
Rot. Bonds3

About 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol

2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol (PubChem CID 58330980) has the molecular formula C20H22ClIrN2O2- and a molecular weight of 550.08 g/mol. Its IUPAC name is 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol
PubChem CID58330980
Molecular FormulaC20H22ClIrN2O2-
Molecular Weight550.08 g/mol
Exact Mass550.10
IUPAC Name2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(Cl)cc1.[Ir]
InChIInChI=1S/C15H10ClN2.C5H12O2.Ir/c1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-4(6)3-5(2)7;/h2-6,8-9H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyVQWNQYQLCMVPAH-UHFFFAOYSA-N
XLogP4.19
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.08
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol?
The IUPAC name of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol (CID 58330980) is 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol.
What is the SMILES notation for 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol?
The canonical SMILES for 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(Cl)cc1.[Ir].
What is the InChIKey of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol?
The InChIKey is VQWNQYQLCMVPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN2.C5H12O2.Ir/c1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-4(6)3-5(2)7;/h2-6,8-9H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol?
2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol has a molecular weight of 550.08 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium;pentane-2,4-diol is sourced from PubChem (CID 58330980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).