1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

C41H50IrNO2S- — CID 162458728

IUPAC1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
SMILESCC(C)C(=O)/C=C(\O)C(C)C.[CH2-]c1c(-c2c3sc4c(C)c(CC(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir]
InChIInChI=1S/C32H34NS.C9H16O2.Ir/c1-19(2)17-22-13-14-25-26-15-16-33(8)29(31(26)34-30(25)20(22)3)27-18-28(32(5,6)7)24-12-10-9-11-23(24)21(27)4;1-6(2)8(10)5-9(11)7(3)4;/h9-16,18-19H,4,8,17H2,1-3,5-7H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyLQIRUPFCWHJWTH-QBBOVCHSSA-N
MW813.14 g/mol
LogP11.10
Rot. Bonds6

About 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (PubChem CID 162458728) has the molecular formula C41H50IrNO2S- and a molecular weight of 813.14 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
PubChem CID162458728
Molecular FormulaC41H50IrNO2S-
Molecular Weight813.14 g/mol
Exact Mass813.32
IUPAC Name1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
SMILESCC(C)C(=O)/C=C(\O)C(C)C.[CH2-]c1c(-c2c3sc4c(C)c(CC(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir]
InChIInChI=1S/C32H34NS.C9H16O2.Ir/c1-19(2)17-22-13-14-25-26-15-16-33(8)29(31(26)34-30(25)20(22)3)27-18-28(32(5,6)7)24-12-10-9-11-23(24)21(27)4;1-6(2)8(10)5-9(11)7(3)4;/h9-16,18-19H,4,8,17H2,1-3,5-7H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyLQIRUPFCWHJWTH-QBBOVCHSSA-N
XLogP11.10
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.14
LogP ≤ 511.10
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium with MolForge

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Related Compounds

1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one
CID 162458797
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 162458644
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162458684
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 162458689
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162458669
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 160778388
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
3-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-4-methanidyl-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168733933
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium
CID 162458704
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium
CID 168733957
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 176623308
tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)
CID 158678695

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (CID 162458728) is 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is CC(C)C(=O)/C=C(\O)C(C)C.[CH2-]c1c(-c2c3sc4c(C)c(CC(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The InChIKey is LQIRUPFCWHJWTH-QBBOVCHSSA-N. The full InChI is InChI=1S/C32H34NS.C9H16O2.Ir/c1-19(2)17-22-13-14-25-26-15-16-33(8)29(31(26)34-30(25)20(22)3)27-18-28(32(5,6)7)24-12-10-9-11-23(24)21(27)4;1-6(2)8(10)5-9(11)7(3)4;/h9-16,18-19H,4,8,17H2,1-3,5-7H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;.
What are the key properties of 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium has a molecular weight of 813.14 g/mol, XLogP of 11.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is sourced from PubChem (CID 162458728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).