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

C38H36F3IrN2O2S2- — CID 164703136

IUPAC4-(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
SMILESCC(C)C/C(O)=C/C(=O)C(F)(F)F.Cc1c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)sc2ccccc12.[Ir]
InChIInChI=1S/C30H25N2S2.C8H11F3O2.Ir/c1-17-21-11-8-9-13-24(21)33-27(17)28-18(2)25-29(34-28)26(32-16-31-25)20-14-19-10-6-7-12-22(19)23(15-20)30(3,4)5;1-5(2)3-6(12)4-7(13)8(9,10)11;/h6-13,15-16H,1-5H3;4-5,12H,3H2,1-2H3;/q-1;;/b;6-4-;
InChIKeySQWFPOSRESABOR-GONQOWGMSA-N
MW866.06 g/mol
LogP11.71
Rot. Bonds5

About 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

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 (PubChem CID 164703136) has the molecular formula C38H36F3IrN2O2S2- and a molecular weight of 866.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID164703136
Molecular FormulaC38H36F3IrN2O2S2-
Molecular Weight866.06 g/mol
Exact Mass866.18
IUPAC Name4-(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
SMILESCC(C)C/C(O)=C/C(=O)C(F)(F)F.Cc1c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)sc2ccccc12.[Ir]
InChIInChI=1S/C30H25N2S2.C8H11F3O2.Ir/c1-17-21-11-8-9-13-24(21)33-27(17)28-18(2)25-29(34-28)26(32-16-31-25)20-14-19-10-6-7-12-22(19)23(15-20)30(3,4)5;1-5(2)3-6(12)4-7(13)8(9,10)11;/h6-13,15-16H,1-5H3;4-5,12H,3H2,1-2H3;/q-1;;/b;6-4-;
InChIKeySQWFPOSRESABOR-GONQOWGMSA-N
XLogP11.71
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.06
LogP ≤ 511.71
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'}

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Related Compounds

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
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 164703240
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 164703057
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
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)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
CID 164703220
bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;tetrakis(iridium)
CID 163493013
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium)
CID 163672860
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium
CID 164703165
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581250
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4,4,7,7,9-hexamethyl-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678812
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C/C(O)=C/C(=O)C(F)(F)F.Cc1c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)sc2ccccc12.[Ir].
What is the InChIKey of 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?
The InChIKey is SQWFPOSRESABOR-GONQOWGMSA-N. The full InChI is InChI=1S/C30H25N2S2.C8H11F3O2.Ir/c1-17-21-11-8-9-13-24(21)33-27(17)28-18(2)25-29(34-28)26(32-16-31-25)20-14-19-10-6-7-12-22(19)23(15-20)30(3,4)5;1-5(2)3-6(12)4-7(13)8(9,10)11;/h6-13,15-16H,1-5H3;4-5,12H,3H2,1-2H3;/q-1;;/b;6-4-;.
What are the key properties of 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?
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 has a molecular weight of 866.06 g/mol, XLogP of 11.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164703136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).