bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

C51H42IrN2O4P2-2 — CID 139253828

IUPACbis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/2C23H17NOP.C5H8O2.Ir/c2*25-26(20-9-3-1-4-10-20,21-11-5-2-6-12-21)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-;
InChIKeyTURUMZXFOXUVHG-DVACKJPTSA-N
MW1001.07 g/mol
LogP9.41
Rot. Bonds9

About bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253828) has the molecular formula C51H42IrN2O4P2-2 and a molecular weight of 1001.07 g/mol. Its IUPAC name is bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139253828
Molecular FormulaC51H42IrN2O4P2-2
Molecular Weight1001.07 g/mol
Exact Mass1001.23
IUPAC Namebis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/2C23H17NOP.C5H8O2.Ir/c2*25-26(20-9-3-1-4-10-20,21-11-5-2-6-12-21)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-;
InChIKeyTURUMZXFOXUVHG-DVACKJPTSA-N
XLogP9.41
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.07
LogP ≤ 59.41
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'}, {'alert_name': 'phosphor', '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
Diphenylphosphorylimino-hydroxy-diphenyl-lambda5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
CID 139242613
3,3'-Bis(diphenylphosphoryl)-2,2'-bipyridine
CID 101864942
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
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenylphosphorylimino-hydroxy-diphenyl-lambda5-phosphane;iridium
CID 139242614
Diphenylphosphorylimino-hydroxy-diphenyl-lambda5-phosphane;iridium;bis(2-phenylpyridine)
CID 139242615
bis(2-(4-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249284
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(trimethyl-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethynyl]silane)
CID 139249286
bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249289
bis(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253785
Tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+)
CID 139253789
(Z)-4-hydroxypent-3-en-2-one;platinum;triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)germane
CID 139253800

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253828) is bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.[Ir].
What is the InChIKey of bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is TURUMZXFOXUVHG-DVACKJPTSA-N. The full InChI is InChI=1S/2C23H17NOP.C5H8O2.Ir/c2*25-26(20-9-3-1-4-10-20,21-11-5-2-6-12-21)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(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1001.07 g/mol, XLogP of 9.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).