(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline

C66H66F2IrN2O4-2 — CID 169055471

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCC(F)(F)C4)ccc23)c2oc3ccccc3c2c1.Cc1[c-]c(-c2nccc3cc(CC(C)C)ccc23)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C27H20F2NO.C26H22NO.C13H24O2.Ir/c1-16-12-22-21-4-2-3-5-24(21)31-26(22)23(13-16)25-20-7-6-17(14-18(20)9-11-30-25)19-8-10-27(28,29)15-19;1-16(2)12-18-8-9-20-19(15-18)10-11-27-25(20)23-14-17(3)13-22-21-6-4-5-7-24(21)28-26(22)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-7,9,11-12,14,19H,8,10,15H2,1H3;4-11,13,15-16H,12H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;
InChIKeyDVEVTHUYAAHGHK-QPQRVQKTSA-N
MW1181.48 g/mol
LogP18.79
Rot. Bonds12

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline (PubChem CID 169055471) has the molecular formula C66H66F2IrN2O4-2 and a molecular weight of 1181.48 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline
PubChem CID169055471
Molecular FormulaC66H66F2IrN2O4-2
Molecular Weight1181.48 g/mol
Exact Mass1181.46
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCC(F)(F)C4)ccc23)c2oc3ccccc3c2c1.Cc1[c-]c(-c2nccc3cc(CC(C)C)ccc23)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C27H20F2NO.C26H22NO.C13H24O2.Ir/c1-16-12-22-21-4-2-3-5-24(21)31-26(22)23(13-16)25-20-7-6-17(14-18(20)9-11-30-25)19-8-10-27(28,29)15-19;1-16(2)12-18-8-9-20-19(15-18)10-11-27-25(20)23-14-17(3)13-22-21-6-4-5-7-24(21)28-26(22)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-7,9,11-12,14,19H,8,10,15H2,1H3;4-11,13,15-16H,12H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;
InChIKeyDVEVTHUYAAHGHK-QPQRVQKTSA-N
XLogP18.79
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.48
LogP ≤ 518.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline with MolForge

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Related Compounds

1-Dibenzofuran-4-ylisoquinoline
CID 459769
6,6'-(4,4'-Di-tert-butyl-5,5'-di(furan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908925
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912208
2-[3-Methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid
CID 67186167
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
CID 68998726
Methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid
CID 87305542
2-(4-Dibenzofuran-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline
CID 90049926
2-[3,5-Di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90049930
2-[3,5-Di(dibenzofuran-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90049931
2-Dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine
CID 90138354
8-[3-(4-Cyclopentylphenyl)-5-(2-fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 117854475
2-Phenyl-6-[6-[6-[3-(trifluoromethyl)-4-triphenylen-2-ylphenyl]pyridin-2-yl]dibenzofuran-4-yl]pyridine
CID 117947903

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline (CID 169055471) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCC(F)(F)C4)ccc23)c2oc3ccccc3c2c1.Cc1[c-]c(-c2nccc3cc(CC(C)C)ccc23)c2oc3ccccc3c2c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline?
The InChIKey is DVEVTHUYAAHGHK-QPQRVQKTSA-N. The full InChI is InChI=1S/C27H20F2NO.C26H22NO.C13H24O2.Ir/c1-16-12-22-21-4-2-3-5-24(21)31-26(22)23(13-16)25-20-7-6-17(14-18(20)9-11-30-25)19-8-10-27(28,29)15-19;1-16(2)12-18-8-9-20-19(15-18)10-11-27-25(20)23-14-17(3)13-22-21-6-4-5-7-24(21)28-26(22)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-7,9,11-12,14,19H,8,10,15H2,1H3;4-11,13,15-16H,12H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline has a molecular weight of 1181.48 g/mol, XLogP of 18.79, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline is sourced from PubChem (CID 169055471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).