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

C32H42IrNO2- — CID 153463391

IUPAC2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(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.CCc1[c-]c(-c2ccc3ccccc3n2)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C21H22N.C11H20O2.Ir/c1-5-15-12-17(14-18(13-15)21(2,3)4)20-11-10-16-8-6-7-9-19(16)22-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-11,13-14H,5H2,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeySZHCQAYUDPQVCS-HXIBTQJOSA-N
MW664.91 g/mol
LogP8.65
Rot. Bonds3

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

2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 153463391) has the molecular formula C32H42IrNO2- and a molecular weight of 664.91 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID153463391
Molecular FormulaC32H42IrNO2-
Molecular Weight664.91 g/mol
Exact Mass665.29
IUPAC Name2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(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.CCc1[c-]c(-c2ccc3ccccc3n2)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C21H22N.C11H20O2.Ir/c1-5-15-12-17(14-18(13-15)21(2,3)4)20-11-10-16-8-6-7-9-19(16)22-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-11,13-14H,5H2,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeySZHCQAYUDPQVCS-HXIBTQJOSA-N
XLogP8.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.91
LogP ≤ 58.65
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

3-(3-ethyl-5-pentan-3-ylbenzene-2-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463547
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline
CID 153463228
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
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463413
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 58704070
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 59348490
2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463288
2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463552
5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153444823
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
CID 160696340
2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 59288811
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 153463391) is 2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(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.CCc1[c-]c(-c2ccc3ccccc3n2)cc(C(C)(C)C)c1.[Ir].
What is the InChIKey of 2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is SZHCQAYUDPQVCS-HXIBTQJOSA-N. The full InChI is InChI=1S/C21H22N.C11H20O2.Ir/c1-5-15-12-17(14-18(13-15)21(2,3)4)20-11-10-16-8-6-7-9-19(16)22-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-11,13-14H,5H2,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 664.91 g/mol, XLogP of 8.65, 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-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 153463391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).