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

C42H49F2IrNO3-2 — CID 168847271

IUPACcarbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCC(F)(F)CC4)ccc23)c2oc3ccccc3c2c1.[CH3-].[Ir]
InChIInChI=1S/C28H22F2NO.C13H24O2.CH3.Ir/c1-17-14-23-22-4-2-3-5-25(22)32-27(23)24(15-17)26-21-7-6-19(16-20(21)10-13-31-26)18-8-11-28(29,30)12-9-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;/h2-7,10,13-14,16,18H,8-9,11-12H2,1H3;9-11,14H,5-8H2,1-4H3;1H3;/q-1;;-1;/b;12-9-;;
InChIKeyOMOVUEZYRXHJQW-VQCNRQRISA-N
MW846.07 g/mol
LogP12.52
Rot. Bonds9

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

carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium (PubChem CID 168847271) has the molecular formula C42H49F2IrNO3-2 and a molecular weight of 846.07 g/mol. Its IUPAC name is carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium.

Molecular Properties

Compound Namecarbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
PubChem CID168847271
Molecular FormulaC42H49F2IrNO3-2
Molecular Weight846.07 g/mol
Exact Mass846.33
IUPAC Namecarbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCC(F)(F)CC4)ccc23)c2oc3ccccc3c2c1.[CH3-].[Ir]
InChIInChI=1S/C28H22F2NO.C13H24O2.CH3.Ir/c1-17-14-23-22-4-2-3-5-25(22)32-27(23)24(15-17)26-21-7-6-19(16-20(21)10-13-31-26)18-8-11-28(29,30)12-9-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;/h2-7,10,13-14,16,18H,8-9,11-12H2,1H3;9-11,14H,5-8H2,1-4H3;1H3;/q-1;;-1;/b;12-9-;;
InChIKeyOMOVUEZYRXHJQW-VQCNRQRISA-N
XLogP12.52
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.07
LogP ≤ 512.52
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'}

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

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6,6,9,9-tetramethyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-7,8-dihydrobenzo[g]isoquinoline
CID 176812549
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline
CID 169055403
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;6-(3,3-dimethylcyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
CID 168847173
6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium
CID 167337850
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;5-fluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;iridium
CID 171430139
(Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 169055620
iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine
CID 167337854
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(4,4-dimethylcyclohexyl)isoquinoline;iridium
CID 155638554
6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
CID 168847191
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)
CID 162206186
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 166026566
6-cyclopentyl-4-cyclopropyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 167337828

Frequently Asked Questions

What is the IUPAC name of carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium?
The IUPAC name of carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium (CID 168847271) is carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium.
What is the SMILES notation for carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium?
The canonical SMILES for carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCC(F)(F)CC4)ccc23)c2oc3ccccc3c2c1.[CH3-].[Ir].
What is the InChIKey of carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium?
The InChIKey is OMOVUEZYRXHJQW-VQCNRQRISA-N. The full InChI is InChI=1S/C28H22F2NO.C13H24O2.CH3.Ir/c1-17-14-23-22-4-2-3-5-25(22)32-27(23)24(15-17)26-21-7-6-19(16-20(21)10-13-31-26)18-8-11-28(29,30)12-9-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;/h2-7,10,13-14,16,18H,8-9,11-12H2,1H3;9-11,14H,5-8H2,1-4H3;1H3;/q-1;;-1;/b;12-9-;;.
What are the key properties of carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium?
carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium has a molecular weight of 846.07 g/mol, XLogP of 12.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium is sourced from PubChem (CID 168847271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).