4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C34H46IrNO2- — CID 166026649

IUPAC4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(C)c1cc(-c2[c-]c(C)cc(C)c2)nc2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C21H22N.C13H24O2.Ir/c1-5-16(4)19-13-21(17-11-14(2)10-15(3)12-17)22-20-9-7-6-8-18(19)20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,16H,5H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHJRWPZKSRHDFES-DZTQYQPZSA-N
MW692.96 g/mol
LogP9.70
Rot. Bonds10

About 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 166026649) has the molecular formula C34H46IrNO2- and a molecular weight of 692.96 g/mol. Its IUPAC name is 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID166026649
Molecular FormulaC34H46IrNO2-
Molecular Weight692.96 g/mol
Exact Mass693.32
IUPAC Name4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(C)c1cc(-c2[c-]c(C)cc(C)c2)nc2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C21H22N.C13H24O2.Ir/c1-5-16(4)19-13-21(17-11-14(2)10-15(3)12-17)22-20-9-7-6-8-18(19)20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,16H,5H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHJRWPZKSRHDFES-DZTQYQPZSA-N
XLogP9.70
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.96
LogP ≤ 59.70
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

3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052
4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium
CID 166026596
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium
CID 159285910
5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156655209
5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156655065
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639383
5-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156654958
3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium
CID 147424665
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium
CID 164939590
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium
CID 155626200
4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171746669
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium
CID 155626092

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 166026649) is 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(C)c1cc(-c2[c-]c(C)cc(C)c2)nc2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is HJRWPZKSRHDFES-DZTQYQPZSA-N. The full InChI is InChI=1S/C21H22N.C13H24O2.Ir/c1-5-16(4)19-13-21(17-11-14(2)10-15(3)12-17)22-20-9-7-6-8-18(19)20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,16H,5H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 692.96 g/mol, XLogP of 9.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 166026649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).