(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole

C36H36IrNO3S- — CID 176584116

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nc3ccccc3o2)c2c3ccccc3sc2c2ccccc12
InChIInChI=1S/C23H12NOS.C13H24O2.Ir/c1-2-8-15-14(7-1)13-17(23-24-18-10-4-5-11-19(18)25-23)21-16-9-3-6-12-20(16)26-22(15)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-12H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRDDCYMLSKACTFN-DZTQYQPZSA-N
MW754.97 g/mol
LogP10.68
Rot. Bonds8

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole (PubChem CID 176584116) has the molecular formula C36H36IrNO3S- and a molecular weight of 754.97 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole
PubChem CID176584116
Molecular FormulaC36H36IrNO3S-
Molecular Weight754.97 g/mol
Exact Mass755.21
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nc3ccccc3o2)c2c3ccccc3sc2c2ccccc12
InChIInChI=1S/C23H12NOS.C13H24O2.Ir/c1-2-8-15-14(7-1)13-17(23-24-18-10-4-5-11-19(18)25-23)21-16-9-3-6-12-20(16)26-22(15)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-12H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRDDCYMLSKACTFN-DZTQYQPZSA-N
XLogP10.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.97
LogP ≤ 510.68
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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 167354957
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167354968
CID 172520325
CID 172520325
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423638
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629486
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)-[1]benzothiolo[3,2-h]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177073434
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium
CID 176584008
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894
8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,16-dioxa-7-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172520302
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;5-methyl-4-(3-methyl-1-benzofuran-2-yl)-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)pyridine
CID 165168192

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole (CID 176584116) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nc3ccccc3o2)c2c3ccccc3sc2c2ccccc12.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole?
The InChIKey is RDDCYMLSKACTFN-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H12NOS.C13H24O2.Ir/c1-2-8-15-14(7-1)13-17(23-24-18-10-4-5-11-19(18)25-23)21-16-9-3-6-12-20(16)26-22(15)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-12H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole has a molecular weight of 754.97 g/mol, XLogP of 10.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole is sourced from PubChem (CID 176584116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).