(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium

C39H50IrNO2S3- — CID 164777345

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4sc32)sc1C.[Ir]
InChIInChI=1S/C24H22NS3.C15H28O2.Ir/c1-13-10-19(26-14(13)2)20-21-17(8-9-25-20)23-22(28-21)16-7-6-15(11-18(16)27-23)12-24(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-9,11H,12H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyPKWCXQIEBQPVOG-SWPBDETKSA-N
MW853.25 g/mol
LogP13.05
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium (PubChem CID 164777345) has the molecular formula C39H50IrNO2S3- and a molecular weight of 853.25 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium
PubChem CID164777345
Molecular FormulaC39H50IrNO2S3-
Molecular Weight853.25 g/mol
Exact Mass853.26
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4sc32)sc1C.[Ir]
InChIInChI=1S/C24H22NS3.C15H28O2.Ir/c1-13-10-19(26-14(13)2)20-21-17(8-9-25-20)23-22(28-21)16-7-6-15(11-18(16)27-23)12-24(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-9,11H,12H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyPKWCXQIEBQPVOG-SWPBDETKSA-N
XLogP13.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.25
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium with MolForge

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Launch Full Analysis

Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599323
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;iridium
CID 166018618
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-tri(propan-2-yl)silane;iridium
CID 176855320
CID 170658853
CID 170658853
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane
CID 169078292
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 168736879
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460288
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162458799
7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 164702989
(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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);iridium
CID 171052110
CID 168732842
CID 168732842

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium (CID 164777345) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4sc32)sc1C.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium?
The InChIKey is PKWCXQIEBQPVOG-SWPBDETKSA-N. The full InChI is InChI=1S/C24H22NS3.C15H28O2.Ir/c1-13-10-19(26-14(13)2)20-21-17(8-9-25-20)23-22(28-21)16-7-6-15(11-18(16)27-23)12-24(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-9,11H,12H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium has a molecular weight of 853.25 g/mol, XLogP of 13.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium is sourced from PubChem (CID 164777345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).