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

C47H62IrNO2S- — CID 162458799

IUPAC1-(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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir]
InChIInChI=1S/C32H34NS.C15H28O2.Ir/c1-20-22-11-9-10-12-23(22)27(32(5,6)7)18-26(20)29-30-25(15-16-33(29)8)24-14-13-21(17-28(24)34-30)19-31(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h9-18H,1,8,19H2,2-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyQMEPFCWYSCMPHZ-SWPBDETKSA-N
MW897.30 g/mol
LogP13.52
Rot. Bonds9

About 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

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 (PubChem CID 162458799) has the molecular formula C47H62IrNO2S- and a molecular weight of 897.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID162458799
Molecular FormulaC47H62IrNO2S-
Molecular Weight897.30 g/mol
Exact Mass897.41
IUPAC Name1-(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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir]
InChIInChI=1S/C32H34NS.C15H28O2.Ir/c1-20-22-11-9-10-12-23(22)27(32(5,6)7)18-26(20)29-30-25(15-16-33(29)8)24-14-13-21(17-28(24)34-30)19-31(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h9-18H,1,8,19H2,2-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyQMEPFCWYSCMPHZ-SWPBDETKSA-N
XLogP13.52
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.30
LogP ≤ 513.52
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)-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 with MolForge

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Related Compounds

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)-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-(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-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-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
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
(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
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;[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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[CH2-]c1c(-c2c3sc4cc(CC(C)(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)-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?
The InChIKey is QMEPFCWYSCMPHZ-SWPBDETKSA-N. The full InChI is InChI=1S/C32H34NS.C15H28O2.Ir/c1-20-22-11-9-10-12-23(22)27(32(5,6)7)18-26(20)29-30-25(15-16-33(29)8)24-14-13-21(17-28(24)34-30)19-31(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h9-18H,1,8,19H2,2-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 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?
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 has a molecular weight of 897.30 g/mol, XLogP of 13.52, 9 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)-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 is sourced from PubChem (CID 162458799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).