2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium

C29H34IrNO2- — CID 157230026

IUPAC2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)C=C(C)O.CC1(C)c2c[c-]c(-c3ccc4ccccc4n3)cc2C(C)(C)C1(C)C.[Ir]
InChIInChI=1S/C24H26N.C5H8O2.Ir/c1-22(2)18-13-11-17(15-19(18)23(3,4)24(22,5)6)21-14-12-16-9-7-8-10-20(16)25-21;1-4(6)3-5(2)7;/h7-10,12-15H,1-6H3;3,6H,1-2H3;/q-1;;
InChIKeyBBBIMBAQVQOQML-UHFFFAOYSA-N
MW620.81 g/mol
LogP7.33
Rot. Bonds2

About 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium

2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium (PubChem CID 157230026) has the molecular formula C29H34IrNO2- and a molecular weight of 620.81 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium
PubChem CID157230026
Molecular FormulaC29H34IrNO2-
Molecular Weight620.81 g/mol
Exact Mass621.22
IUPAC Name2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)C=C(C)O.CC1(C)c2c[c-]c(-c3ccc4ccccc4n3)cc2C(C)(C)C1(C)C.[Ir]
InChIInChI=1S/C24H26N.C5H8O2.Ir/c1-22(2)18-13-11-17(15-19(18)23(3,4)24(22,5)6)21-14-12-16-9-7-8-10-20(16)25-21;1-4(6)3-5(2)7;/h7-10,12-15H,1-6H3;3,6H,1-2H3;/q-1;;
InChIKeyBBBIMBAQVQOQML-UHFFFAOYSA-N
XLogP7.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 57.33
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

2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)
CID 139253815
3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium
CID 160853516
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840
CID 156655612
CID 156655612
bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione
CID 172907496
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162471382
(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole
CID 59661422
2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;iridium
CID 140826744
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium (CID 157230026) is 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium is CC(=O)C=C(C)O.CC1(C)c2c[c-]c(-c3ccc4ccccc4n3)cc2C(C)(C)C1(C)C.[Ir].
What is the InChIKey of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium?
The InChIKey is BBBIMBAQVQOQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N.C5H8O2.Ir/c1-22(2)18-13-11-17(15-19(18)23(3,4)24(22,5)6)21-14-12-16-9-7-8-10-20(16)25-21;1-4(6)3-5(2)7;/h7-10,12-15H,1-6H3;3,6H,1-2H3;/q-1;;.
What are the key properties of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium?
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium has a molecular weight of 620.81 g/mol, XLogP of 7.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 157230026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).