(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline

C38H38IrNO2S- — CID 167354957

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nc3ccccc3c3sc4ccccc4c23)ccc2ccccc12
InChIInChI=1S/C25H14NS.C13H24O2.Ir/c1-2-8-17-15-18(14-13-16(17)7-1)24-23-20-10-4-6-12-22(20)27-25(23)19-9-3-5-11-21(19)26-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-14H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVYJWHNCQXOHUII-DZTQYQPZSA-N
MW765.01 g/mol
LogP11.09
Rot. Bonds8

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline (PubChem CID 167354957) has the molecular formula C38H38IrNO2S- and a molecular weight of 765.01 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
PubChem CID167354957
Molecular FormulaC38H38IrNO2S-
Molecular Weight765.01 g/mol
Exact Mass765.23
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nc3ccccc3c3sc4ccccc4c23)ccc2ccccc12
InChIInChI=1S/C25H14NS.C13H24O2.Ir/c1-2-8-17-15-18(14-13-16(17)7-1)24-23-20-10-4-6-12-22(20)27-25(23)19-9-3-5-11-21(19)26-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-14H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVYJWHNCQXOHUII-DZTQYQPZSA-N
XLogP11.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.01
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
2-deuterio-7-(2,2-dimethylpropyl)-4-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865272
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3,3,6,6,9-pentamethyl-15-(1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679308
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
CID 172520325
CID 172520325
4-(4-deuterio-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865228
4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629486
(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
1-(3H-1-benzothiophen-3-id-2-yl)-5,10-difluoro-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760270

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of (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) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nc3ccccc3c3sc4ccccc4c23)ccc2ccccc12.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is VYJWHNCQXOHUII-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H14NS.C13H24O2.Ir/c1-2-8-17-15-18(14-13-16(17)7-1)24-23-20-10-4-6-12-22(20)27-25(23)19-9-3-5-11-21(19)26-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-14H;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;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 765.01 g/mol, XLogP of 11.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 167354957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).