(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

C45H56IrN3O2- — CID 176875114

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cccc(-c2cnc(-c3[c-]c(C)cc(CCC)c3)c(-c3cc(C)cc(CCC)c3)n2)c1C.[Ir]
InChIInChI=1S/C32H32N3.C13H24O2.Ir/c1-7-10-24-14-21(3)16-26(18-24)31-32(27-17-22(4)15-25(19-27)11-8-2)35-30(20-34-31)28-12-9-13-29(33-6)23(28)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9,12-15,17-20H,7-8,10-11H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKLGLAYDQMRSFRG-DZTQYQPZSA-N
MW863.18 g/mol
LogP12.53
Rot. Bonds14

About (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

(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 (PubChem CID 176875114) has the molecular formula C45H56IrN3O2- and a molecular weight of 863.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176875114
Molecular FormulaC45H56IrN3O2-
Molecular Weight863.18 g/mol
Exact Mass863.40
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cccc(-c2cnc(-c3[c-]c(C)cc(CCC)c3)c(-c3cc(C)cc(CCC)c3)n2)c1C.[Ir]
InChIInChI=1S/C32H32N3.C13H24O2.Ir/c1-7-10-24-14-21(3)16-26(18-24)31-32(27-17-22(4)15-25(19-27)11-8-2)35-30(20-34-31)28-12-9-13-29(33-6)23(28)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9,12-15,17-20H,7-8,10-11H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKLGLAYDQMRSFRG-DZTQYQPZSA-N
XLogP12.53
TPSA67.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.18
LogP ≤ 512.53
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cccc(-c2cnc(-c3[c-]c(C)cc(CCC)c3)c(-c3cc(C)cc(CCC)c3)n2)c1C.[Ir].
What is the InChIKey of (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?
The InChIKey is KLGLAYDQMRSFRG-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H32N3.C13H24O2.Ir/c1-7-10-24-14-21(3)16-26(18-24)31-32(27-17-22(4)15-25(19-27)11-8-2)35-30(20-34-31)28-12-9-13-29(33-6)23(28)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9,12-15,17-20H,7-8,10-11H2,1-5H3;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;iridium;5-(3-isocyano-2-methylphenyl)-2-(3-methyl-5-propylbenzene-2-id-1-yl)-3-(3-methyl-5-propylphenyl)pyrazine?
(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 has a molecular weight of 863.18 g/mol, XLogP of 12.53, 14 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;iridium;5-(3-isocyano-2-methylphenyl)-2-(3-methyl-5-propylbenzene-2-id-1-yl)-3-(3-methyl-5-propylphenyl)pyrazine is sourced from PubChem (CID 176875114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).