(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide)

C59H42IrN4O2-2 — CID 139253801

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc2c(cc1-c1nccc3ccccc13)c1ccccc1n2-c1ccccc1.[c-]1cc2c(cc1-c1nccc3ccccc13)c1ccccc1n2-c1ccccc1
InChIInChI=1S/2C27H17N2.C5H8O2.Ir/c2*1-2-9-21(10-3-1)29-25-13-7-6-12-23(25)24-18-20(14-15-26(24)29)27-22-11-5-4-8-19(22)16-17-28-27;1-4(6)3-5(2)7;/h2*1-13,15-18H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyVLZCONJEEZKBSD-DVACKJPTSA-N
MW1031.23 g/mol
LogP14.63
Rot. Bonds5

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide) (PubChem CID 139253801) has the molecular formula C59H42IrN4O2-2 and a molecular weight of 1031.23 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide)
PubChem CID139253801
Molecular FormulaC59H42IrN4O2-2
Molecular Weight1031.23 g/mol
Exact Mass1031.29
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc2c(cc1-c1nccc3ccccc13)c1ccccc1n2-c1ccccc1.[c-]1cc2c(cc1-c1nccc3ccccc13)c1ccccc1n2-c1ccccc1
InChIInChI=1S/2C27H17N2.C5H8O2.Ir/c2*1-2-9-21(10-3-1)29-25-13-7-6-12-23(25)24-18-20(14-15-26(24)29)27-22-11-5-4-8-19(22)16-17-28-27;1-4(6)3-5(2)7;/h2*1-13,15-18H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyVLZCONJEEZKBSD-DVACKJPTSA-N
XLogP14.63
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.23
LogP ≤ 514.63
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide) (CID 139253801) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide) is CC(=O)/C=C(/C)O.[Ir].[c-]1cc2c(cc1-c1nccc3ccccc13)c1ccccc1n2-c1ccccc1.[c-]1cc2c(cc1-c1nccc3ccccc13)c1ccccc1n2-c1ccccc1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide)?
The InChIKey is VLZCONJEEZKBSD-DVACKJPTSA-N. The full InChI is InChI=1S/2C27H17N2.C5H8O2.Ir/c2*1-2-9-21(10-3-1)29-25-13-7-6-12-23(25)24-18-20(14-15-26(24)29)27-22-11-5-4-8-19(22)16-17-28-27;1-4(6)3-5(2)7;/h2*1-13,15-18H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide) has a molecular weight of 1031.23 g/mol, XLogP of 14.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-phenyl-2H-carbazol-2-ide) is sourced from PubChem (CID 139253801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).