(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium

C46H49F3IrNO3- — CID 165168013

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium
SMILESCC(C)(C)Cc1ccc(-c2cc(-c3[c-]c4ccccc4c4c3oc3ccccc34)ncc2C(F)(F)F)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H25F3NO.C13H24O2.Ir/c1-32(2,3)18-20-12-14-21(15-13-20)25-17-28(37-19-27(25)33(34,35)36)26-16-22-8-4-5-9-23(22)30-24-10-6-7-11-29(24)38-31(26)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-15,17,19H,18H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyLIOQEFZRVHHSBI-DZTQYQPZSA-N
MW913.11 g/mol
LogP13.74
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium (PubChem CID 165168013) has the molecular formula C46H49F3IrNO3- and a molecular weight of 913.11 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium
PubChem CID165168013
Molecular FormulaC46H49F3IrNO3-
Molecular Weight913.11 g/mol
Exact Mass913.33
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium
SMILESCC(C)(C)Cc1ccc(-c2cc(-c3[c-]c4ccccc4c4c3oc3ccccc34)ncc2C(F)(F)F)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H25F3NO.C13H24O2.Ir/c1-32(2,3)18-20-12-14-21(15-13-20)25-17-28(37-19-27(25)33(34,35)36)26-16-22-8-4-5-9-23(22)30-24-10-6-7-11-29(24)38-31(26)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-15,17,19H,18H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyLIOQEFZRVHHSBI-DZTQYQPZSA-N
XLogP13.74
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.11
LogP ≤ 513.74
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

2-[2-(1-Benzofuran-2-yl)ethyl]-3-methyl-4-(2-methylpropoxy)pyridine
CID 11045086
1-Dibenzofuran-4-ylisoquinoline
CID 459769
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-5'-(furan-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908886
6,6'-(4,4'-Di-tert-butyl-5,5'-di(furan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908925
2-(Dibenzo[b,d]furan-4-yl)pyridine
CID 59500175
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3-dihydropyrrol-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9824828
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912208
1-Cyclohexyl-4-[5-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912783
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
CID 12044148
2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine
CID 21496009
1-Cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 22951445
1-Cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol
CID 22961029

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium (CID 165168013) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium is CC(C)(C)Cc1ccc(-c2cc(-c3[c-]c4ccccc4c4c3oc3ccccc34)ncc2C(F)(F)F)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium?
The InChIKey is LIOQEFZRVHHSBI-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H25F3NO.C13H24O2.Ir/c1-32(2,3)18-20-12-14-21(15-13-20)25-17-28(37-19-27(25)33(34,35)36)26-16-22-8-4-5-9-23(22)30-24-10-6-7-11-29(24)38-31(26)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-15,17,19H,18H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium has a molecular weight of 913.11 g/mol, XLogP of 13.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-5-(trifluoromethyl)pyridine;iridium is sourced from PubChem (CID 165168013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).