7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C38H39F6IrN4O2S- — CID 156629435

IUPAC7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc2-c2[c-]c3ccccc3s2)c(C)c1.[Ir]
InChIInChI=1S/C25H15F6N4S.C13H24O2.Ir/c1-11-8-12(2)17(13(3)9-11)19-18(16-10-14-6-4-5-7-15(14)36-16)32-22-23(33-19)35-21(25(29,30)31)20(34-22)24(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMVDKQOXXLDIWSG-DZTQYQPZSA-N
MW922.03 g/mol
LogP11.60
Rot. Bonds9

About 7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156629435) has the molecular formula C38H39F6IrN4O2S- and a molecular weight of 922.03 g/mol. Its IUPAC name is 7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156629435
Molecular FormulaC38H39F6IrN4O2S-
Molecular Weight922.03 g/mol
Exact Mass922.23
IUPAC Name7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc2-c2[c-]c3ccccc3s2)c(C)c1.[Ir]
InChIInChI=1S/C25H15F6N4S.C13H24O2.Ir/c1-11-8-12(2)17(13(3)9-11)19-18(16-10-14-6-4-5-7-15(14)36-16)32-22-23(33-19)35-21(25(29,30)31)20(34-22)24(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMVDKQOXXLDIWSG-DZTQYQPZSA-N
XLogP11.60
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.03
LogP ≤ 511.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629475
7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(3H-1-benzothiophen-3-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;2-(3H-1-benzothiophen-3-id-2-yl)-7-methyl-4-(trideuteriomethyl)-6-(trifluoromethyl)pteridine;2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
CID 157425803
7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(3H-1-benzothiophen-3-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
CID 159634915
2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629440
4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629483
3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 159143144

Frequently Asked Questions

What is the IUPAC name of 7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156629435) is 7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc2-c2[c-]c3ccccc3s2)c(C)c1.[Ir].
What is the InChIKey of 7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is MVDKQOXXLDIWSG-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H15F6N4S.C13H24O2.Ir/c1-11-8-12(2)17(13(3)9-11)19-18(16-10-14-6-4-5-7-15(14)36-16)32-22-23(33-19)35-21(25(29,30)31)20(34-22)24(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 922.03 g/mol, XLogP of 11.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3H-1-benzothiophen-3-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156629435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).