5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium

C21H30IrNO- — CID 58983290

IUPAC5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium
SMILESCCCCCCCCc1cc[c-]c(C2=NC(=O)CCC2(C)C)c1.[Ir]
InChIInChI=1S/C21H30NO.Ir/c1-4-5-6-7-8-9-11-17-12-10-13-18(16-17)20-21(2,3)15-14-19(23)22-20;/h10,12,16H,4-9,11,14-15H2,1-3H3;/q-1;
InChIKeyQEMUVMQRMNUXJH-UHFFFAOYSA-N
MW504.69 g/mol
LogP5.52
Rot. Bonds8

About 5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium

5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium (PubChem CID 58983290) has the molecular formula C21H30IrNO- and a molecular weight of 504.69 g/mol. Its IUPAC name is 5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium.

Molecular Properties

Compound Name5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium
PubChem CID58983290
Molecular FormulaC21H30IrNO-
Molecular Weight504.69 g/mol
Exact Mass505.20
IUPAC Name5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium
SMILESCCCCCCCCc1cc[c-]c(C2=NC(=O)CCC2(C)C)c1.[Ir]
InChIInChI=1S/C21H30NO.Ir/c1-4-5-6-7-8-9-11-17-12-10-13-18(16-17)20-21(2,3)15-14-19(23)22-20;/h10,12,16H,4-9,11,14-15H2,1-3H3;/q-1;
InChIKeyQEMUVMQRMNUXJH-UHFFFAOYSA-N
XLogP5.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium?
The IUPAC name of 5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium (CID 58983290) is 5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium.
What is the SMILES notation for 5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium?
The canonical SMILES for 5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium is CCCCCCCCc1cc[c-]c(C2=NC(=O)CCC2(C)C)c1.[Ir].
What is the InChIKey of 5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium?
The InChIKey is QEMUVMQRMNUXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO.Ir/c1-4-5-6-7-8-9-11-17-12-10-13-18(16-17)20-21(2,3)15-14-19(23)22-20;/h10,12,16H,4-9,11,14-15H2,1-3H3;/q-1;.
What are the key properties of 5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium?
5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium has a molecular weight of 504.69 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-(3-octylbenzene-6-id-1-yl)-3,4-dihydropyridin-2-one;iridium is sourced from PubChem (CID 58983290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).