1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

C38H38F6IrNO2Se- — CID 167427610

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1c(CC(C)(C)C(F)(F)F)ccc2c1[se]c1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C31H29F3NSe.C7H9F3O2.Ir/c1-18-20(17-30(5,6)31(32,33)34)11-12-23-24-13-14-35-26(28(24)36-27(18)23)21-15-19-9-7-8-10-22(19)25(16-21)29(2,3)4;1-4(2)5(11)3-6(12)7(8,9)10;/h7-14,16H,17H2,1-6H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;
InChIKeyDUCOVAADJSXEEE-BIADBTJSSA-N
MW925.89 g/mol
LogP11.02
Rot. Bonds5

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (PubChem CID 167427610) has the molecular formula C38H38F6IrNO2Se- and a molecular weight of 925.89 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
PubChem CID167427610
Molecular FormulaC38H38F6IrNO2Se-
Molecular Weight925.89 g/mol
Exact Mass927.16
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1c(CC(C)(C)C(F)(F)F)ccc2c1[se]c1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C31H29F3NSe.C7H9F3O2.Ir/c1-18-20(17-30(5,6)31(32,33)34)11-12-23-24-13-14-35-26(28(24)36-27(18)23)21-15-19-9-7-8-10-22(19)25(16-21)29(2,3)4;1-4(2)5(11)3-6(12)7(8,9)10;/h7-14,16H,17H2,1-6H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;
InChIKeyDUCOVAADJSXEEE-BIADBTJSSA-N
XLogP11.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.89
LogP ≤ 511.02
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 166026574
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 167427659
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165160722
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167427608
1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167427506
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]selenopheno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]pyridine;iridium
CID 165160773
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[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 176623308
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 156665252
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium
CID 167427606
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-17-selena-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 176779843
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156667177

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (CID 167427610) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is CC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1c(CC(C)(C)C(F)(F)F)ccc2c1[se]c1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The InChIKey is DUCOVAADJSXEEE-BIADBTJSSA-N. The full InChI is InChI=1S/C31H29F3NSe.C7H9F3O2.Ir/c1-18-20(17-30(5,6)31(32,33)34)11-12-23-24-13-14-35-26(28(24)36-27(18)23)21-15-19-9-7-8-10-22(19)25(16-21)29(2,3)4;1-4(2)5(11)3-6(12)7(8,9)10;/h7-14,16H,17H2,1-6H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one has a molecular weight of 925.89 g/mol, XLogP of 11.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 167427610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).