bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium

C51H42IrN4O2-2 — CID 139253785

IUPACbis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/2C23H17N2.C5H8O2.Ir/c2*1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;1-4(6)3-5(2)7;/h2*1-14,16-18H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyPYSCFCKROGPRGD-DVACKJPTSA-N
MW935.14 g/mol
LogP13.07
Rot. Bonds9

About bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253785) has the molecular formula C51H42IrN4O2-2 and a molecular weight of 935.14 g/mol. Its IUPAC name is bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139253785
Molecular FormulaC51H42IrN4O2-2
Molecular Weight935.14 g/mol
Exact Mass935.29
IUPAC Namebis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/2C23H17N2.C5H8O2.Ir/c2*1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;1-4(6)3-5(2)7;/h2*1-14,16-18H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyPYSCFCKROGPRGD-DVACKJPTSA-N
XLogP13.07
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.14
LogP ≤ 513.07
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

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-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-N,N-diphenylpyridin-4-amine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872715
(Z)-4-hydroxypent-3-en-2-one;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-N,N-diphenylpyridin-4-amine;platinum
CID 58401291
(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
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
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 160908813
2-Butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol
CID 136654560
N,N-diphenyl-4-[(E)-2-[4-(pyridin-2-ylmethylideneamino)phenyl]ethenyl]aniline
CID 139092937
2-(4-ethynylbenzene-6-id-1-yl)pyridine;2-(4-ethynylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;platinum;bis(tributylphosphane)
CID 139212320
Nickel(2+);bis(1-phenylethanone);2-pyridin-2-ylpyridine
CID 139240662
Diphenylphosphorylimino-hydroxy-diphenyl-lambda5-phosphane;iridium;bis(2-phenylpyridine)
CID 139242615

Frequently Asked Questions

What is the IUPAC name of bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253785) is bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.
What is the InChIKey of bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is PYSCFCKROGPRGD-DVACKJPTSA-N. The full InChI is InChI=1S/2C23H17N2.C5H8O2.Ir/c2*1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;1-4(6)3-5(2)7;/h2*1-14,16-18H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 935.14 g/mol, XLogP of 13.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).