2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C50H57F3IrNO3- — CID 164729425

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)Cc1ccc2c(c1)oc1cc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc3C(F)(F)F)ccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C37H33F3NO.C13H24O2.Ir/c1-35(2,3)20-22-11-13-27-28-14-12-24(18-34(28)42-33(27)15-22)29-19-32(41-21-31(29)37(38,39)40)25-16-23-9-7-8-10-26(23)30(17-25)36(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-15,17-19,21H,20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDUMKTTNAFSZOGF-DZTQYQPZSA-N
MW969.22 g/mol
LogP15.04
Rot. Bonds10

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164729425) has the molecular formula C50H57F3IrNO3- and a molecular weight of 969.22 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID164729425
Molecular FormulaC50H57F3IrNO3-
Molecular Weight969.22 g/mol
Exact Mass969.39
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)Cc1ccc2c(c1)oc1cc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc3C(F)(F)F)ccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C37H33F3NO.C13H24O2.Ir/c1-35(2,3)20-22-11-13-27-28-14-12-24(18-34(28)42-33(27)15-22)29-19-32(41-21-31(29)37(38,39)40)25-16-23-9-7-8-10-26(23)30(17-25)36(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-15,17-19,21H,20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDUMKTTNAFSZOGF-DZTQYQPZSA-N
XLogP15.04
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.22
LogP ≤ 515.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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1-cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
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1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol
CID 22961035

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164729425) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)Cc1ccc2c(c1)oc1cc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc3C(F)(F)F)ccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is DUMKTTNAFSZOGF-DZTQYQPZSA-N. The full InChI is InChI=1S/C37H33F3NO.C13H24O2.Ir/c1-35(2,3)20-22-11-13-27-28-14-12-24(18-34(28)42-33(27)15-22)29-19-32(41-21-31(29)37(38,39)40)25-16-23-9-7-8-10-26(23)30(17-25)36(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-15,17-19,21H,20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 969.22 g/mol, XLogP of 15.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164729425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).