(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane)

C63H52Ge2IrN2O2-2 — CID 139253826

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc([Ge](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc([Ge](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/2C29H22GeN.C5H8O2.Ir/c2*1-4-12-25(13-5-1)30(26-14-6-2-7-15-26,27-16-8-3-9-17-27)28-21-19-24(20-22-28)29-18-10-11-23-31-29;1-4(6)3-5(2)7;/h2*1-19,21-23H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyJTYUZOGCWOHACA-DVACKJPTSA-N
MW1206.56 g/mol
LogP8.89
Rot. Bonds11

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane) (PubChem CID 139253826) has the molecular formula C63H52Ge2IrN2O2-2 and a molecular weight of 1206.56 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane)
PubChem CID139253826
Molecular FormulaC63H52Ge2IrN2O2-2
Molecular Weight1206.56 g/mol
Exact Mass1209.21
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc([Ge](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc([Ge](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/2C29H22GeN.C5H8O2.Ir/c2*1-4-12-25(13-5-1)30(26-14-6-2-7-15-26,27-16-8-3-9-17-27)28-21-19-24(20-22-28)29-18-10-11-23-31-29;1-4(6)3-5(2)7;/h2*1-19,21-23H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyJTYUZOGCWOHACA-DVACKJPTSA-N
XLogP8.89
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.56
LogP ≤ 58.89
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'}

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Related Compounds

Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
(1E,4E)-1,5-bis(3-phenyl-2-pyridyl)penta-1,4-dien-3-one
CID 56955721
2-[difluoro(phenyl)methyl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57739227
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
(Z)-1-[2-[3,5-bis[2-(4,6-diphenylpyridin-3-yl)phenyl]phenyl]phenyl]-6,6,6-trifluoro-5-hydroxyhex-4-en-3-one
CID 137457137
(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one
CID 137457138
(Z)-1-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-3-pyridinyl]phenyl]phenyl]phenyl]-6,6,6-trifluoro-5-hydroxyhex-4-en-3-one
CID 156372186
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
2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium
CID 159210346
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
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 160908813

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane) (CID 139253826) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane) is CC(=O)/C=C(/C)O.[Ir].[c-]1cc([Ge](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc([Ge](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane)?
The InChIKey is JTYUZOGCWOHACA-DVACKJPTSA-N. The full InChI is InChI=1S/2C29H22GeN.C5H8O2.Ir/c2*1-4-12-25(13-5-1)30(26-14-6-2-7-15-26,27-16-8-3-9-17-27)28-21-19-24(20-22-28)29-18-10-11-23-31-29;1-4(6)3-5(2)7;/h2*1-19,21-23H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane) has a molecular weight of 1206.56 g/mol, XLogP of 8.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane) is sourced from PubChem (CID 139253826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).