7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane

C37H50IrNO2- — CID 159707798

IUPAC7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
SMILESC.Cc1[c-]c(-c2ccc3ccc(C(C)(C)C)cc3n2)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C21H22N.C15H24O2.CH4.Ir/c1-14-10-15(2)12-17(11-14)19-9-7-16-6-8-18(21(3,4)5)13-20(16)22-19;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h6-11,13H,1-5H3;11-13,16H,1-10H2;1H4;/q-1;;;
InChIKeyUUBHJBLRRHYXOQ-UHFFFAOYSA-N
MW733.03 g/mol
LogP10.41
Rot. Bonds4

About 7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane

7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane (PubChem CID 159707798) has the molecular formula C37H50IrNO2- and a molecular weight of 733.03 g/mol. Its IUPAC name is 7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane.

Molecular Properties

Compound Name7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
PubChem CID159707798
Molecular FormulaC37H50IrNO2-
Molecular Weight733.03 g/mol
Exact Mass733.35
IUPAC Name7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
SMILESC.Cc1[c-]c(-c2ccc3ccc(C(C)(C)C)cc3n2)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C21H22N.C15H24O2.CH4.Ir/c1-14-10-15(2)12-17(11-14)19-9-7-16-6-8-18(21(3,4)5)13-20(16)22-19;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h6-11,13H,1-5H3;11-13,16H,1-10H2;1H4;/q-1;;;
InChIKeyUUBHJBLRRHYXOQ-UHFFFAOYSA-N
XLogP10.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.03
LogP ≤ 510.41
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane?
The IUPAC name of 7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane (CID 159707798) is 7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane.
What is the SMILES notation for 7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane?
The canonical SMILES for 7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane is C.Cc1[c-]c(-c2ccc3ccc(C(C)(C)C)cc3n2)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].
What is the InChIKey of 7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane?
The InChIKey is UUBHJBLRRHYXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.C15H24O2.CH4.Ir/c1-14-10-15(2)12-17(11-14)19-9-7-16-6-8-18(21(3,4)5)13-20(16)22-19;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h6-11,13H,1-5H3;11-13,16H,1-10H2;1H4;/q-1;;;.
What are the key properties of 7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane?
7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane has a molecular weight of 733.03 g/mol, XLogP of 10.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane is sourced from PubChem (CID 159707798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).