tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium)

C144H180F12Ir3N3O6S6-3 — CID 163554775

IUPACtris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium)
SMILESCC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)c1c(-c2ccc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)c1c(-c2ccc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)c1c(-c2ccc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[Ir].[Ir].[Ir]
InChIInChI=1S/3C33H33F3NS2.C17H32O2.C15H28O2.C13H21F3O2.3Ir/c3*1-19(2)27-24-14-15-37-28(21-16-20-10-8-9-11-23(20)25(17-21)31(3,4)5)29(24)39-30(27)26-13-12-22(38-26)18-32(6,7)33(34,35)36;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;/h3*8-15,17,19H,18H2,1-7H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;;;/q3*-1;;;;;;
InChIKeySXOKYHNNPHTPGJ-UHFFFAOYSA-N
MW3046.07 g/mol
LogP47.50
Rot. Bonds36

About tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium)

tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium) (PubChem CID 163554775) has the molecular formula C144H180F12Ir3N3O6S6-3 and a molecular weight of 3046.07 g/mol. Its IUPAC name is tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium).

Molecular Properties

Compound Nametris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium)
PubChem CID163554775
Molecular FormulaC144H180F12Ir3N3O6S6-3
Molecular Weight3046.07 g/mol
Exact Mass3046.09
IUPAC Nametris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium)
SMILESCC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)c1c(-c2ccc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)c1c(-c2ccc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)c1c(-c2ccc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[Ir].[Ir].[Ir]
InChIInChI=1S/3C33H33F3NS2.C17H32O2.C15H28O2.C13H21F3O2.3Ir/c3*1-19(2)27-24-14-15-37-28(21-16-20-10-8-9-11-23(20)25(17-21)31(3,4)5)29(24)39-30(27)26-13-12-22(38-26)18-32(6,7)33(34,35)36;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;/h3*8-15,17,19H,18H2,1-7H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;;;/q3*-1;;;;;;
InChIKeySXOKYHNNPHTPGJ-UHFFFAOYSA-N
XLogP47.50
TPSA150.57 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003046.07
LogP ≤ 547.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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 tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium) with MolForge

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Related Compounds

zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139130038
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599294
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599309
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599315
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599328
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599341
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 154599386
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[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 154599414
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599418
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599427
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599447
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[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 154599460

Frequently Asked Questions

What is the IUPAC name of tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium)?
The IUPAC name of tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium) (CID 163554775) is tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium).
What is the SMILES notation for tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium)?
The canonical SMILES for tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium) is CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)c1c(-c2ccc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)c1c(-c2ccc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)c1c(-c2ccc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[Ir].[Ir].[Ir].
What is the InChIKey of tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium)?
The InChIKey is SXOKYHNNPHTPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C33H33F3NS2.C17H32O2.C15H28O2.C13H21F3O2.3Ir/c3*1-19(2)27-24-14-15-37-28(21-16-20-10-8-9-11-23(20)25(17-21)31(3,4)5)29(24)39-30(27)26-13-12-22(38-26)18-32(6,7)33(34,35)36;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;/h3*8-15,17,19H,18H2,1-7H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;;;/q3*-1;;;;;;.
What are the key properties of tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium)?
tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium) has a molecular weight of 3046.07 g/mol, XLogP of 47.50, 36 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium) is sourced from PubChem (CID 163554775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).