tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one

C174H179F33Ir4N4O8S4-4 — CID 163852712

IUPACtetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
SMILESCC(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C34H30F6NS.C13H24O2.C10H15F3O2.C8H11F3O2.C7H9F3O2.4Ir/c4*1-17-12-18(2)26(19(3)13-17)29-20(4)27-24(31(33(35,36)37)34(38,39)40)16-41-28(30(27)42-29)22-14-21-10-8-9-11-23(21)25(15-22)32(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;;;;/h4*8-13,15-16,31H,1-7H3;9-11,14H,5-8H2,1-4H3;5-6,14H,1-4H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyASFKGNMWLHEAOJ-UHFFFAOYSA-N
MW3978.44 g/mol
LogP57.22
Rot. Bonds27

About tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one

tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one (PubChem CID 163852712) has the molecular formula C174H179F33Ir4N4O8S4-4 and a molecular weight of 3978.44 g/mol. Its IUPAC name is tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one.

Molecular Properties

Compound Nametetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
PubChem CID163852712
Molecular FormulaC174H179F33Ir4N4O8S4-4
Molecular Weight3978.44 g/mol
Exact Mass3979.06
IUPAC Nametetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
SMILESCC(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C34H30F6NS.C13H24O2.C10H15F3O2.C8H11F3O2.C7H9F3O2.4Ir/c4*1-17-12-18(2)26(19(3)13-17)29-20(4)27-24(31(33(35,36)37)34(38,39)40)16-41-28(30(27)42-29)22-14-21-10-8-9-11-23(21)25(15-22)32(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;;;;/h4*8-13,15-16,31H,1-7H3;9-11,14H,5-8H2,1-4H3;5-6,14H,1-4H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyASFKGNMWLHEAOJ-UHFFFAOYSA-N
XLogP57.22
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003978.44
LogP ≤ 557.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one with MolForge

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Related Compounds

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-4-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703204
tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)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;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one
CID 163809314
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703012
tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium)
CID 163845868
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
CID 164703106
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3-methyl-1-benzothiophen-2-yl)thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one
CID 164703136
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703051
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 164703009
tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 161135382
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703030
tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-4-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)thieno[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;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;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium)
CID 163890034
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
CID 164703073

Frequently Asked Questions

What is the IUPAC name of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?
The IUPAC name of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one (CID 163852712) is tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one.
What is the SMILES notation for tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?
The canonical SMILES for tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one is CC(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc(C(C(F)(F)F)C(F)(F)F)c3c2C)c(C)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?
The InChIKey is ASFKGNMWLHEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C34H30F6NS.C13H24O2.C10H15F3O2.C8H11F3O2.C7H9F3O2.4Ir/c4*1-17-12-18(2)26(19(3)13-17)29-20(4)27-24(31(33(35,36)37)34(38,39)40)16-41-28(30(27)42-29)22-14-21-10-8-9-11-23(21)25(15-22)32(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;;;;/h4*8-13,15-16,31H,1-7H3;9-11,14H,5-8H2,1-4H3;5-6,14H,1-4H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?
tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one has a molecular weight of 3978.44 g/mol, XLogP of 57.22, 27 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(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;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one is sourced from PubChem (CID 163852712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).