iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine)

C43H34IrN2O2-2 — CID 146899919

IUPACiridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine)
SMILESC(#Cc1ccnc(-c2[c-]cccc2)c1)c1ccccc1.C(#Cc1ccnc(-c2[c-]cccc2)c1)c1ccccc1.CC(O)=CC(C)O.[Ir]
InChIInChI=1S/2C19H12N.C5H10O2.Ir/c2*1-3-7-16(8-4-1)11-12-17-13-14-20-19(15-17)18-9-5-2-6-10-18;1-4(6)3-5(2)7;/h2*1-9,13-15H;3-4,6-7H,1-2H3;/q2*-1;;
InChIKeySALOLLJSSWAWEC-UHFFFAOYSA-N
MW802.97 g/mol
LogP8.72
Rot. Bonds3

About iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine)

iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine) (PubChem CID 146899919) has the molecular formula C43H34IrN2O2-2 and a molecular weight of 802.97 g/mol. Its IUPAC name is iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine).

Molecular Properties

Compound Nameiridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine)
PubChem CID146899919
Molecular FormulaC43H34IrN2O2-2
Molecular Weight802.97 g/mol
Exact Mass803.23
IUPAC Nameiridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine)
SMILESC(#Cc1ccnc(-c2[c-]cccc2)c1)c1ccccc1.C(#Cc1ccnc(-c2[c-]cccc2)c1)c1ccccc1.CC(O)=CC(C)O.[Ir]
InChIInChI=1S/2C19H12N.C5H10O2.Ir/c2*1-3-7-16(8-4-1)11-12-17-13-14-20-19(15-17)18-9-5-2-6-10-18;1-4(6)3-5(2)7;/h2*1-9,13-15H;3-4,6-7H,1-2H3;/q2*-1;;
InChIKeySALOLLJSSWAWEC-UHFFFAOYSA-N
XLogP8.72
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.97
LogP ≤ 58.72
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);2-hydroxypropyl(diphenyl)phosphanium;iridium
CID 60133641
5-Hydroxy-5-(5-hydroxy-5-methoxy-5-oxidopyrido[1,2-b][1,2]benzotellurazol-6-ium-5-yl)oxy-5-methoxy-5-oxidopyrido[1,2-b][1,2]benzotellurazol-6-ium
CID 168342968
Bis(palladium);bis(phenylmethanediol);bis(2-phenylpyridine)
CID 176421203
Iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine)
CID 23394879
bis(2-(9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57573022
Dec-9-ene-2,4-diol;iridium;bis(2-phenylpyridine)
CID 57610383
Dec-9-ene-2,4-diol;iridium;bis(1-phenylisoquinoline)
CID 57610404
6-[4-(Hydroxymethyl)phenyl]hexane-2,4-diol;iridium;bis(2-phenylpyridine)
CID 57610406
Decane-2,4-diol;iridium;bis(2-phenylpyridine)
CID 57610408
bis(2-(4-methoxy-2-phenylbenzene-6-id-1-yl)-N,N,3-trimethylpyridin-4-amine);platinum(2+)
CID 57872499
Ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine)
CID 58037225
Ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine)
CID 58037234

Frequently Asked Questions

What is the IUPAC name of iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine)?
The IUPAC name of iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine) (CID 146899919) is iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine).
What is the SMILES notation for iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine)?
The canonical SMILES for iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine) is C(#Cc1ccnc(-c2[c-]cccc2)c1)c1ccccc1.C(#Cc1ccnc(-c2[c-]cccc2)c1)c1ccccc1.CC(O)=CC(C)O.[Ir].
What is the InChIKey of iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine)?
The InChIKey is SALOLLJSSWAWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N.C5H10O2.Ir/c2*1-3-7-16(8-4-1)11-12-17-13-14-20-19(15-17)18-9-5-2-6-10-18;1-4(6)3-5(2)7;/h2*1-9,13-15H;3-4,6-7H,1-2H3;/q2*-1;;.
What are the key properties of iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine)?
iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine) has a molecular weight of 802.97 g/mol, XLogP of 8.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4-(2-phenylethynyl)pyridine) is sourced from PubChem (CID 146899919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).