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

C47H60IrN3O2- — CID 162454742

IUPAC2-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cccc(-c2cnc(-c3[c-]c(C)cc(C(C)(C)C)c3)c(-c3cc(C)cc(C(C)(C)C)c3)n2)c1C.[Ir]
InChIInChI=1S/C34H36N3.C13H24O2.Ir/c1-21-14-24(18-26(16-21)33(4,5)6)31-32(25-15-22(2)17-27(19-25)34(7,8)9)37-30(20-36-31)28-12-11-13-29(35-10)23(28)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-13,15-20H,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBEBHZJRZQGJTLD-DZTQYQPZSA-N
MW891.23 g/mol
LogP13.22
Rot. Bonds10

About 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

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 (PubChem CID 162454742) has the molecular formula C47H60IrN3O2- and a molecular weight of 891.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162454742
Molecular FormulaC47H60IrN3O2-
Molecular Weight891.23 g/mol
Exact Mass891.43
IUPAC Name2-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cccc(-c2cnc(-c3[c-]c(C)cc(C(C)(C)C)c3)c(-c3cc(C)cc(C(C)(C)C)c3)n2)c1C.[Ir]
InChIInChI=1S/C34H36N3.C13H24O2.Ir/c1-21-14-24(18-26(16-21)33(4,5)6)31-32(25-15-22(2)17-27(19-25)34(7,8)9)37-30(20-36-31)28-12-11-13-29(35-10)23(28)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-13,15-20H,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBEBHZJRZQGJTLD-DZTQYQPZSA-N
XLogP13.22
TPSA67.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.23
LogP ≤ 513.22
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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Related Compounds

(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;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium
CID 162454757
(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
2,3-bis(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate;(3-isocyano-2-methylphenyl)boronic acid
CID 159989611
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium
CID 164939590
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619413
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium
CID 155626643
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-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium
CID 155626200
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium
CID 164705043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cccc(-c2cnc(-c3[c-]c(C)cc(C(C)(C)C)c3)c(-c3cc(C)cc(C(C)(C)C)c3)n2)c1C.[Ir].
What is the InChIKey of 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?
The InChIKey is BEBHZJRZQGJTLD-DZTQYQPZSA-N. The full InChI is InChI=1S/C34H36N3.C13H24O2.Ir/c1-21-14-24(18-26(16-21)33(4,5)6)31-32(25-15-22(2)17-27(19-25)34(7,8)9)37-30(20-36-31)28-12-11-13-29(35-10)23(28)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-13,15-20H,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 891.23 g/mol, XLogP of 13.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162454742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).