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

C45H53F3IrNO3- — CID 176786504

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1ccc2cc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)oc2c1)C(C)(C)C(F)(F)F.[Ir]
InChIInChI=1S/C32H29F3NO.C13H24O2.Ir/c1-30(2,3)26-16-24(15-21-8-6-7-9-25(21)26)27-17-23(12-13-36-27)29-18-22-11-10-20(14-28(22)37-29)19-31(4,5)32(33,34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16-18H,19H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i19D2;;
InChIKeyBHMHRSNNEUEURO-UYVYWSEJSA-N
MW907.15 g/mol
LogP13.41
Rot. Bonds11

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

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 176786504) has the molecular formula C45H53F3IrNO3- and a molecular weight of 907.15 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]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-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID176786504
Molecular FormulaC45H53F3IrNO3-
Molecular Weight907.15 g/mol
Exact Mass907.37
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1ccc2cc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)oc2c1)C(C)(C)C(F)(F)F.[Ir]
InChIInChI=1S/C32H29F3NO.C13H24O2.Ir/c1-30(2,3)26-16-24(15-21-8-6-7-9-25(21)26)27-17-23(12-13-36-27)29-18-22-11-10-20(14-28(22)37-29)19-31(4,5)32(33,34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16-18H,19H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i19D2;;
InChIKeyBHMHRSNNEUEURO-UYVYWSEJSA-N
XLogP13.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.15
LogP ≤ 513.41
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

4-(1-benzofuran-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729408
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176786510
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665514
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[7-(3,3,3-trifluoro-2,2-dimethylpropyl)dibenzofuran-3-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660693
4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741277
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741644
4-(1-benzothiophen-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729402
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741958
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166501416
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742026
3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741584
[3-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]pyridin-2-yl]-5-trimethylsilylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660672

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]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-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 176786504) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]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-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]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-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1ccc2cc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)oc2c1)C(C)(C)C(F)(F)F.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is BHMHRSNNEUEURO-UYVYWSEJSA-N. The full InChI is InChI=1S/C32H29F3NO.C13H24O2.Ir/c1-30(2,3)26-16-24(15-21-8-6-7-9-25(21)26)27-17-23(12-13-36-27)29-18-22-11-10-20(14-28(22)37-29)19-31(4,5)32(33,34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16-18H,19H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i19D2;;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 907.15 g/mol, XLogP of 13.41, 11 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-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 176786504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).