bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium

C71H62IrN4O6-2 — CID 58224651

IUPACbis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCOc1ccc(-c2c[c-]c3c(c2)c2cc(-c4ccc(OCC)cc4)ccc2c2nc(C)cnc32)cc1.CCOc1ccc(-c2c[c-]c3c(c2)c2cc(-c4ccc(OCC)cc4)ccc2c2nc(C)cnc32)cc1.[Ir]
InChIInChI=1S/2C33H27N2O2.C5H8O2.Ir/c2*1-4-36-26-12-6-22(7-13-26)24-10-16-28-30(18-24)31-19-25(23-8-14-27(15-9-23)37-5-2)11-17-29(31)33-32(28)34-20-21(3)35-33;1-4(6)3-5(2)7;/h2*6-15,17-20H,4-5H2,1-3H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyIMSOXAMNAGTQNO-DVACKJPTSA-N
MW1259.52 g/mol
LogP17.39
Rot. Bonds13

About bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58224651) has the molecular formula C71H62IrN4O6-2 and a molecular weight of 1259.52 g/mol. Its IUPAC name is bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58224651
Molecular FormulaC71H62IrN4O6-2
Molecular Weight1259.52 g/mol
Exact Mass1259.43
IUPAC Namebis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCOc1ccc(-c2c[c-]c3c(c2)c2cc(-c4ccc(OCC)cc4)ccc2c2nc(C)cnc32)cc1.CCOc1ccc(-c2c[c-]c3c(c2)c2cc(-c4ccc(OCC)cc4)ccc2c2nc(C)cnc32)cc1.[Ir]
InChIInChI=1S/2C33H27N2O2.C5H8O2.Ir/c2*1-4-36-26-12-6-22(7-13-26)24-10-16-28-30(18-24)31-19-25(23-8-14-27(15-9-23)37-5-2)11-17-29(31)33-32(28)34-20-21(3)35-33;1-4(6)3-5(2)7;/h2*6-15,17-20H,4-5H2,1-3H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyIMSOXAMNAGTQNO-DVACKJPTSA-N
XLogP17.39
TPSA125.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.52
LogP ≤ 517.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[2-Fluoro-4-[10-(3-methoxyphenyl)anthracen-9-yl]phenyl]-5,7-diphenylpyrido[3,4-b]indole
CID 88356645
2-[3,5-Di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90049930
7,10-Bis[3-[3-(6-fluorodibenzofuran-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 168745263
8-(4-Methoxyphenyl)-2-(2,4,6-trimethylphenyl)-1,10-phenanthroline
CID 86064134
8-(4-Methoxy-2,6-dimethylphenyl)-2-[4-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline
CID 102476845
5,6-Bis(4-methoxyphenyl)-11,12-dimethylindolo[2,3-a]carbazole
CID 135059707
{N'-[(2-Oxidonaphthalen-1-yl)methylidene]benzohydrazidato}(1,10-phenanthroline)copper(II) methanol monosolvate
CID 139082795
4-[3-(4-Methoxyphenyl)phenyl]-2,6-dipyridin-2-ylpyridine;8-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)-1,10-phenanthroline;pyridine;ruthenium(2+);dihexafluorophosphate
CID 139138869
Bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate
CID 139146132
Bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);dihydrate
CID 139146133
copper;4,7-diphenyl-1,10-phenanthroline;bis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate)
CID 139173977
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)
CID 139253804

Frequently Asked Questions

What is the IUPAC name of bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58224651) is bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCOc1ccc(-c2c[c-]c3c(c2)c2cc(-c4ccc(OCC)cc4)ccc2c2nc(C)cnc32)cc1.CCOc1ccc(-c2c[c-]c3c(c2)c2cc(-c4ccc(OCC)cc4)ccc2c2nc(C)cnc32)cc1.[Ir].
What is the InChIKey of bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is IMSOXAMNAGTQNO-DVACKJPTSA-N. The full InChI is InChI=1S/2C33H27N2O2.C5H8O2.Ir/c2*1-4-36-26-12-6-22(7-13-26)24-10-16-28-30(18-24)31-19-25(23-8-14-27(15-9-23)37-5-2)11-17-29(31)33-32(28)34-20-21(3)35-33;1-4(6)3-5(2)7;/h2*6-15,17-20H,4-5H2,1-3H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1259.52 g/mol, XLogP of 17.39, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7,10-bis(4-ethoxyphenyl)-3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58224651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).