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

C29H38IrN3O2- — CID 147424665

IUPAC3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nnc3cccc(C)c3n2)cc(C)c1.[Ir]
InChIInChI=1S/C16H14N3.C13H24O2.Ir/c1-10-7-11(2)9-13(8-10)16-17-15-12(3)5-4-6-14(15)18-19-16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;
InChIKeyCWTTYTKLTVPEEZ-UHFFFAOYSA-N
MW652.86 g/mol
LogP7.28
Rot. Bonds8

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

3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium (PubChem CID 147424665) has the molecular formula C29H38IrN3O2- and a molecular weight of 652.86 g/mol. Its IUPAC name is 3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium.

Molecular Properties

Compound Name3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium
PubChem CID147424665
Molecular FormulaC29H38IrN3O2-
Molecular Weight652.86 g/mol
Exact Mass653.26
IUPAC Name3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nnc3cccc(C)c3n2)cc(C)c1.[Ir]
InChIInChI=1S/C16H14N3.C13H24O2.Ir/c1-10-7-11(2)9-13(8-10)16-17-15-12(3)5-4-6-14(15)18-19-16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;
InChIKeyCWTTYTKLTVPEEZ-UHFFFAOYSA-N
XLogP7.28
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.86
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166026649
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
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium
CID 162692976
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
(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;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155638334
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium
CID 166581942
3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 159893845

Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium?
The IUPAC name of 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) is 3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium.
What is the SMILES notation for 3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium?
The canonical SMILES for 3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium is CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nnc3cccc(C)c3n2)cc(C)c1.[Ir].
What is the InChIKey of 3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium?
The InChIKey is CWTTYTKLTVPEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3.C13H24O2.Ir/c1-10-7-11(2)9-13(8-10)16-17-15-12(3)5-4-6-14(15)18-19-16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;.
What are the key properties of 3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium?
3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium has a molecular weight of 652.86 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium is sourced from PubChem (CID 147424665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).