(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium

C43H52IrN3O2- — CID 162454757

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[C-]#[N+]c1cccc(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c1C.[Ir]
InChIInChI=1S/C28H24N3.C15H28O2.Ir/c1-17-10-18(2)13-22(12-17)27-28(23-14-19(3)11-20(4)15-23)31-26(16-30-27)24-8-7-9-25(29-6)21(24)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-12,14-16H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyNAPWEPXECBDMQA-SWPBDETKSA-N
MW835.12 g/mol
LogP12.02
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium (PubChem CID 162454757) has the molecular formula C43H52IrN3O2- and a molecular weight of 835.12 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium
PubChem CID162454757
Molecular FormulaC43H52IrN3O2-
Molecular Weight835.12 g/mol
Exact Mass835.37
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[C-]#[N+]c1cccc(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c1C.[Ir]
InChIInChI=1S/C28H24N3.C15H28O2.Ir/c1-17-10-18(2)13-22(12-17)27-28(23-14-19(3)11-20(4)15-23)31-26(16-30-27)24-8-7-9-25(29-6)21(24)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-12,14-16H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyNAPWEPXECBDMQA-SWPBDETKSA-N
XLogP12.02
TPSA67.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.12
LogP ≤ 512.02
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 (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium with MolForge

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Related Compounds

2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162454742
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;5-(3-isocyano-2-methylphenyl)-2-(3-methyl-5-propylbenzene-2-id-1-yl)-3-(3-methyl-5-propylphenyl)pyrazine
CID 176875114
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium
CID 164838302
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium
CID 162454758
2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 162454780
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium
CID 162692595
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]quinoline;iridium
CID 166570184
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);iridium
CID 171052110
2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 162703891
2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(2-ethyl-5-isocyanophenyl)pyrazine;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-phenylphenyl)pyrazine;2-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-4-isocyanobenzonitrile;3-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-methylbenzonitrile;tetrakis(iridium);tetrakis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 159795427
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-6-phenylbenzo[h]isoquinoline;iridium
CID 155620695
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium
CID 153474940

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium (CID 162454757) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[C-]#[N+]c1cccc(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c1C.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium?
The InChIKey is NAPWEPXECBDMQA-SWPBDETKSA-N. The full InChI is InChI=1S/C28H24N3.C15H28O2.Ir/c1-17-10-18(2)13-22(12-17)27-28(23-14-19(3)11-20(4)15-23)31-26(16-30-27)24-8-7-9-25(29-6)21(24)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-12,14-16H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium has a molecular weight of 835.12 g/mol, XLogP of 12.02, 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-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium is sourced from PubChem (CID 162454757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).