2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C51H61F3IrNO2- — CID 156665449

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)Cc1ccc(-c2ccc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc3C(F)(F)F)cc2)cc1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C36H33F3N.C15H28O2.Ir/c1-23(2)18-24-10-12-25(13-11-24)26-14-16-27(17-15-26)31-21-34(40-22-33(31)36(37,38)39)29-19-28-8-6-7-9-30(28)32(20-29)35(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-17,20-23H,18H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyRRNIMNAGXHSMAH-SWPBDETKSA-N
MW969.26 g/mol
LogP15.20
Rot. Bonds12

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

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 156665449) has the molecular formula C51H61F3IrNO2- and a molecular weight of 969.26 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID156665449
Molecular FormulaC51H61F3IrNO2-
Molecular Weight969.26 g/mol
Exact Mass969.43
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)Cc1ccc(-c2ccc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc3C(F)(F)F)cc2)cc1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C36H33F3N.C15H28O2.Ir/c1-23(2)18-24-10-12-25(13-11-24)26-14-16-27(17-15-26)31-21-34(40-22-33(31)36(37,38)39)29-19-28-8-6-7-9-30(28)32(20-29)35(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-17,20-23H,18H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyRRNIMNAGXHSMAH-SWPBDETKSA-N
XLogP15.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.26
LogP ≤ 515.20
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(11beta,16alpha,17beta)-17-Cyclopropylcarbonyl-16-methyl-11-[4-(2-pyridinyl)phenyl]estra-4,9-dien-3-one
CID 44451358
(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(2-pyridin-2-ylethyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995243
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995794
(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53344825
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-4-hydroxypent-3-en-2-one;3-phenyl-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum
CID 57872773
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
(Z)-4-hydroxypent-3-en-2-one;2-(2-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyridine;platinum
CID 57872960
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224575
1-(4,4-Difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
CID 58267124
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 156665449) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CC(C)Cc1ccc(-c2ccc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncc3C(F)(F)F)cc2)cc1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is RRNIMNAGXHSMAH-SWPBDETKSA-N. The full InChI is InChI=1S/C36H33F3N.C15H28O2.Ir/c1-23(2)18-24-10-12-25(13-11-24)26-14-16-27(17-15-26)31-21-34(40-22-33(31)36(37,38)39)29-19-28-8-6-7-9-30(28)32(20-29)35(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-17,20-23H,18H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 969.26 g/mol, XLogP of 15.20, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 156665449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).