bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium

C43H38IrN4O2-2 — CID 139253845

IUPACbis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.CCn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.[Ir]
InChIInChI=1S/2C19H15N2.C5H8O2.Ir/c2*1-2-21-18-9-4-3-7-15(18)16-11-10-14(13-19(16)21)17-8-5-6-12-20-17;1-4(6)3-5(2)7;/h2*3-9,11-13H,2H2,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyVWYFIGCFDNLRMO-DVACKJPTSA-N
MW835.02 g/mol
LogP10.39
Rot. Bonds5

About bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253845) has the molecular formula C43H38IrN4O2-2 and a molecular weight of 835.02 g/mol. Its IUPAC name is bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139253845
Molecular FormulaC43H38IrN4O2-2
Molecular Weight835.02 g/mol
Exact Mass835.26
IUPAC Namebis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.CCn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.[Ir]
InChIInChI=1S/2C19H15N2.C5H8O2.Ir/c2*1-2-21-18-9-4-3-7-15(18)16-11-10-14(13-19(16)21)17-8-5-6-12-20-17;1-4(6)3-5(2)7;/h2*3-9,11-13H,2H2,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyVWYFIGCFDNLRMO-DVACKJPTSA-N
XLogP10.39
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.02
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-Methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186429
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
2-Methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186425
2-Methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186427
2-(1-Benzyl-1H-indol-3-ylmethylene)-1-aza-bicyclo[2.2.2]octan-3-one
CID 44435004
2-Methyl-9-[9-(2-methyl-1,2,3,4-tetrahydro-beta-carboline-9-yl)nonyl]-1,2,3,4-tetrahydro-beta-carboline
CID 46222450
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
5-(9-Pyrido[4,3-b]indol-5-ylnonyl)pyrido[4,3-b]indole
CID 122186421
2-methyl-5-[9-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186442

Frequently Asked Questions

What is the IUPAC name of bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253845) is bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.CCn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.[Ir].
What is the InChIKey of bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is VWYFIGCFDNLRMO-DVACKJPTSA-N. The full InChI is InChI=1S/2C19H15N2.C5H8O2.Ir/c2*1-2-21-18-9-4-3-7-15(18)16-11-10-14(13-19(16)21)17-8-5-6-12-20-17;1-4(6)3-5(2)7;/h2*3-9,11-13H,2H2,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 835.02 g/mol, XLogP of 10.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).