4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium

C36H35F6IrN2O2S- — CID 156621950

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium
SMILESCC(C)(C(=O)/C=C(\O)C(F)(F)F)C(F)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.[Ir]
InChIInChI=1S/C28H27N2S.C8H8F6O2.Ir/c1-17(2)13-19-10-8-12-22-25-27(31-26(19)22)24(29-16-30-25)20-14-18-9-6-7-11-21(18)23(15-20)28(3,4)5;1-6(2,8(12,13)14)4(15)3-5(16)7(9,10)11;/h6-12,15-17H,13H2,1-5H3;3,16H,1-2H3;/q-1;;/b;5-3-;
InChIKeyNSCXEGWRKKTMHH-FMFSYIAASA-N
MW865.96 g/mol
LogP11.11
Rot. Bonds5

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium (PubChem CID 156621950) has the molecular formula C36H35F6IrN2O2S- and a molecular weight of 865.96 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium
PubChem CID156621950
Molecular FormulaC36H35F6IrN2O2S-
Molecular Weight865.96 g/mol
Exact Mass866.20
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium
SMILESCC(C)(C(=O)/C=C(\O)C(F)(F)F)C(F)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.[Ir]
InChIInChI=1S/C28H27N2S.C8H8F6O2.Ir/c1-17(2)13-19-10-8-12-22-25-27(31-26(19)22)24(29-16-30-25)20-14-18-9-6-7-11-21(18)23(15-20)28(3,4)5;1-6(2,8(12,13)14)4(15)3-5(16)7(9,10)11;/h6-12,15-17H,13H2,1-5H3;3,16H,1-2H3;/q-1;;/b;5-3-;
InChIKeyNSCXEGWRKKTMHH-FMFSYIAASA-N
XLogP11.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.96
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium with MolForge

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Related Compounds

7-Fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 147691518
7-Fluoro-3-methyl-4-(2-methylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 148571207
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 153428525
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 153428529
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153428584
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484539
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484547
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484561
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one
CID 153484563
4-(4-Tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine
CID 153484565
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 153484589
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484595

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium (CID 156621950) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium is CC(C)(C(=O)/C=C(\O)C(F)(F)F)C(F)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium?
The InChIKey is NSCXEGWRKKTMHH-FMFSYIAASA-N. The full InChI is InChI=1S/C28H27N2S.C8H8F6O2.Ir/c1-17(2)13-19-10-8-12-22-25-27(31-26(19)22)24(29-16-30-25)20-14-18-9-6-7-11-21(18)23(15-20)28(3,4)5;1-6(2,8(12,13)14)4(15)3-5(16)7(9,10)11;/h6-12,15-17H,13H2,1-5H3;3,16H,1-2H3;/q-1;;/b;5-3-;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium has a molecular weight of 865.96 g/mol, XLogP of 11.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;iridium is sourced from PubChem (CID 156621950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).