1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C30H38IrNO2- — CID 160716172

IUPAC1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C19H18N.C11H20O2.Ir/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-8,10-13H,1-3H3;7,12H,1-6H3;/q-1;;
InChIKeyAWGMAKWPJDNTIO-UHFFFAOYSA-N
MW636.86 g/mol
LogP8.09
Rot. Bonds2

About 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 160716172) has the molecular formula C30H38IrNO2- and a molecular weight of 636.86 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID160716172
Molecular FormulaC30H38IrNO2-
Molecular Weight636.86 g/mol
Exact Mass637.25
IUPAC Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C19H18N.C11H20O2.Ir/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-8,10-13H,1-3H3;7,12H,1-6H3;/q-1;;
InChIKeyAWGMAKWPJDNTIO-UHFFFAOYSA-N
XLogP8.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 58.09
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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Related Compounds

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline
CID 158130327
iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986707
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline
CID 162503637
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
CID 168745112
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;platinum;1-(6H-thieno[3,2-b]thiophen-6-id-5-yl)isoquinoline
CID 176774592
[2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675590
1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
CID 140786400
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
CID 165170279
CID 165170279
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline
CID 162482605

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 160716172) is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;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.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].
What is the InChIKey of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is AWGMAKWPJDNTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C11H20O2.Ir/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-8,10-13H,1-3H3;7,12H,1-6H3;/q-1;;.
What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 636.86 g/mol, XLogP of 8.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 160716172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).