[(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine

C40H41IrN2O — CID 154587808

IUPAC[(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine
SMILES[2H]/C(C=C)=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1c(C3([2H])CCCCC3)cccc12.[2H]c1nc(-c2[c-]ccc(CCCCCC)c2)c([2H])c([2H])c1[2H].[Ir+3]
InChIInChI=1S/C23H21NO.C17H20N.Ir/c1-2-3-15-21(24)20-14-8-13-19-18-12-7-11-17(22(18)25-23(19)20)16-9-5-4-6-10-16;1-2-3-4-5-9-15-10-8-11-16(14-15)17-12-6-7-13-18-17;/h2-3,7-8,11-13,15-16H,1,4-6,9-10H2;6-8,10,12-14H,2-5,9H2,1H3;/q-2;-1;+3/b15-3-;;/i3D,15D,16D;6D,7D,12D,13D;
InChIKeyLMFGEKYXJHNHDX-WHUHSCRISA-N
MW765.04 g/mol
LogP11.20
Rot. Bonds10

About [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine

[(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine (PubChem CID 154587808) has the molecular formula C40H41IrN2O and a molecular weight of 765.04 g/mol. Its IUPAC name is [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name[(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine
PubChem CID154587808
Molecular FormulaC40H41IrN2O
Molecular Weight765.04 g/mol
Exact Mass765.33
IUPAC Name[(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine
SMILES[2H]/C(C=C)=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1c(C3([2H])CCCCC3)cccc12.[2H]c1nc(-c2[c-]ccc(CCCCCC)c2)c([2H])c([2H])c1[2H].[Ir+3]
InChIInChI=1S/C23H21NO.C17H20N.Ir/c1-2-3-15-21(24)20-14-8-13-19-18-12-7-11-17(22(18)25-23(19)20)16-9-5-4-6-10-16;1-2-3-4-5-9-15-10-8-11-16(14-15)17-12-6-7-13-18-17;/h2-3,7-8,11-13,15-16H,1,4-6,9-10H2;6-8,10,12-14H,2-5,9H2,1H3;/q-2;-1;+3/b15-3-;;/i3D,15D,16D;6D,7D,12D,13D;
InChIKeyLMFGEKYXJHNHDX-WHUHSCRISA-N
XLogP11.20
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.04
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine with MolForge

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Related Compounds

4-(1-deuteriocyclohexyl)dibenzofuran
CID 157279405
[(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503372
2-dibenzofuran-4-yl-4-octylpyridine
CID 171576908
bis(2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine);2-cyclohexa-1,3-dien-1-yl-4-methyl-5-(trideuteriomethyl)pyridine;5-cyclohexyl-4-methyl-2-phenyl-3,4-dihydropyridine;4-ethyl-2-phenyl-5-propan-2-ylpyridine;pentakis(iridium);5-methyl-2-(4-methylbenzene-6-id-1-yl)-3,4-dihydropyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]pyridine;3,4,5,6-tetradeuterio-2-(3H-dibenzofuran-3-id-4-yl)-3,4-dihydropyridine;2,3,4,5-tetradeuterio-6-[6,7,9-trideuterio-8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 159350519
3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587720
4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1-deuteriocyclopentyl)-6-(3,4-diphenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 166574963
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587965
4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166575749
7-hexylcyclohepta[b]indole-4-carboxylic acid
CID 178121531
2-cyclohexyl-4-decyl-6-methylphenol
CID 174344111
8,23-didecyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 132595717
1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate
CID 155660006

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine?
The IUPAC name of [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine (CID 154587808) is [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine is [2H]/C(C=C)=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1c(C3([2H])CCCCC3)cccc12.[2H]c1nc(-c2[c-]ccc(CCCCCC)c2)c([2H])c([2H])c1[2H].[Ir+3].
What is the InChIKey of [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine?
The InChIKey is LMFGEKYXJHNHDX-WHUHSCRISA-N. The full InChI is InChI=1S/C23H21NO.C17H20N.Ir/c1-2-3-15-21(24)20-14-8-13-19-18-12-7-11-17(22(18)25-23(19)20)16-9-5-4-6-10-16;1-2-3-4-5-9-15-10-8-11-16(14-15)17-12-6-7-13-18-17;/h2-3,7-8,11-13,15-16H,1,4-6,9-10H2;6-8,10,12-14H,2-5,9H2,1H3;/q-2;-1;+3/b15-3-;;/i3D,15D,16D;6D,7D,12D,13D;.
What are the key properties of [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine?
[(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine has a molecular weight of 765.04 g/mol, XLogP of 11.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2,3-dideuterio-1-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]penta-2,4-dienylidene]azanide;iridium(3+);2,3,4,5-tetradeuterio-6-(3-hexylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 154587808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).