bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium

C31H24IrN2O2-2 — CID 59116183

IUPACbis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/2C13H8N.C5H8O2.Ir/c2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-4(6)3-5(2)7;/h2*1-5,7-9H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeySSRJNHHMPYIPIV-DVACKJPTSA-N
MW648.76 g/mol
LogP7.41
Rot. Bonds1

About bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59116183) has the molecular formula C31H24IrN2O2-2 and a molecular weight of 648.76 g/mol. Its IUPAC name is bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59116183
Molecular FormulaC31H24IrN2O2-2
Molecular Weight648.76 g/mol
Exact Mass649.15
IUPAC Namebis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/2C13H8N.C5H8O2.Ir/c2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-4(6)3-5(2)7;/h2*1-5,7-9H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeySSRJNHHMPYIPIV-DVACKJPTSA-N
XLogP7.41
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2Z,6E)-4-methyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one
CID 2320898
(1E,4E)-1-(6-methyl-2-pyridinyl)-5-pyridin-2-ylpenta-1,4-dien-3-one
CID 145977584
Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
Tris(benzo(h)quinoline-c10,n)iridium(III)
CID 59734800
1-benzyl-2-methyl-3-[(E)-2-pyridin-2-ylethenyl]pyridin-4-one
CID 44422632
4-Methyl-2,6-bis(2-pyridinylmethylene)cyclohexanone
CID 2320900
(1E,4E)-1,5-bis(3-vinyl-2-pyridyl)penta-1,4-dien-3-one
CID 56954674
(1E,4E)-1,5-bis(3-methyl-2-pyridyl)penta-1,4-dien-3-one
CID 56955720
(1E,4E)-1,5-bis(3-phenyl-2-pyridyl)penta-1,4-dien-3-one
CID 56955721
(1E,4E)-1,5-bis(3-ethynyl-2-pyridyl)penta-1,4-dien-3-one
CID 56955722
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine)
CID 168342566
copper;bis((NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine);bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342568

Frequently Asked Questions

What is the IUPAC name of bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59116183) is bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.
What is the InChIKey of bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is SSRJNHHMPYIPIV-DVACKJPTSA-N. The full InChI is InChI=1S/2C13H8N.C5H8O2.Ir/c2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-4(6)3-5(2)7;/h2*1-5,7-9H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 648.76 g/mol, XLogP of 7.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59116183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).