2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C37H50IrNO2- — CID 153463512

IUPAC2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2ccc3cc(C4CCCCC4)ccc3n2)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C26H30N.C11H20O2.Ir/c1-18-14-22(17-23(15-18)26(2,3)4)25-13-11-21-16-20(10-12-24(21)27-25)19-8-6-5-7-9-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h10-13,15-17,19H,5-9H2,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyUZSLAMUPVNCNAO-HXIBTQJOSA-N
MW733.03 g/mol
LogP10.44
Rot. Bonds3

About 2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 153463512) has the molecular formula C37H50IrNO2- and a molecular weight of 733.03 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID153463512
Molecular FormulaC37H50IrNO2-
Molecular Weight733.03 g/mol
Exact Mass733.35
IUPAC Name2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2ccc3cc(C4CCCCC4)ccc3n2)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C26H30N.C11H20O2.Ir/c1-18-14-22(17-23(15-18)26(2,3)4)25-13-11-21-16-20(10-12-24(21)27-25)19-8-6-5-7-9-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h10-13,15-17,19H,5-9H2,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyUZSLAMUPVNCNAO-HXIBTQJOSA-N
XLogP10.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.03
LogP ≤ 510.44
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 2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 153463512) is 2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2ccc3cc(C4CCCCC4)ccc3n2)cc(C(C)(C)C)c1.[Ir].
What is the InChIKey of 2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is UZSLAMUPVNCNAO-HXIBTQJOSA-N. The full InChI is InChI=1S/C26H30N.C11H20O2.Ir/c1-18-14-22(17-23(15-18)26(2,3)4)25-13-11-21-16-20(10-12-24(21)27-25)19-8-6-5-7-9-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h10-13,15-17,19H,5-9H2,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 733.03 g/mol, XLogP of 10.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 153463512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).