bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

C43H54Br2IrN2O2-2 — CID 58813923

IUPACbis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCCCCCCCc1c[c-]c(-c2ccc(Br)cn2)cc1.CCCCCCCCc1c[c-]c(-c2ccc(Br)cn2)cc1.[Ir]
InChIInChI=1S/2C19H23BrN.C5H8O2.Ir/c2*1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(20)15-21-19;1-4(6)3-5(2)7;/h2*9-11,13-15H,2-8H2,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyFQWWZJGGDPHFPI-DVACKJPTSA-N
MW982.94 g/mol
LogP13.46
Rot. Bonds17

About bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58813923) has the molecular formula C43H54Br2IrN2O2-2 and a molecular weight of 982.94 g/mol. Its IUPAC name is bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58813923
Molecular FormulaC43H54Br2IrN2O2-2
Molecular Weight982.94 g/mol
Exact Mass981.22
IUPAC Namebis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCCCCCCCc1c[c-]c(-c2ccc(Br)cn2)cc1.CCCCCCCCc1c[c-]c(-c2ccc(Br)cn2)cc1.[Ir]
InChIInChI=1S/2C19H23BrN.C5H8O2.Ir/c2*1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(20)15-21-19;1-4(6)3-5(2)7;/h2*9-11,13-15H,2-8H2,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyFQWWZJGGDPHFPI-DVACKJPTSA-N
XLogP13.46
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.94
LogP ≤ 513.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
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bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 59116203
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 60133636
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium
CID 60133640
2-(6,6-Difluorocyclohexen-1-yl)pyridine;bis(2-(6,6-difluorocyclohexen-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium)
CID 157186380
ethane;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium
CID 157302083
2-(6,6-Difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine
CID 159266248
bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 139204226
bis(3-bromopyridine);cobalt(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 139204235
bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249284
bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249285

Frequently Asked Questions

What is the IUPAC name of bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58813923) is bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCCCCCCCc1c[c-]c(-c2ccc(Br)cn2)cc1.CCCCCCCCc1c[c-]c(-c2ccc(Br)cn2)cc1.[Ir].
What is the InChIKey of bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is FQWWZJGGDPHFPI-DVACKJPTSA-N. The full InChI is InChI=1S/2C19H23BrN.C5H8O2.Ir/c2*1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(20)15-21-19;1-4(6)3-5(2)7;/h2*9-11,13-15H,2-8H2,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 982.94 g/mol, XLogP of 13.46, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58813923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).