2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)

C48H66IrN3 — CID 160776375

IUPAC2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)
SMILESC=[N+]1C=CC=C[C-]1c1[c-]cccc1.C=[N+]1C=CC=C[C-]1c1[c-]cccc1.C=[n+]1ccccc1=C1[C-]=CC=C[CH-]1.CC.CC.CC.CC.CC.CC.[Ir+3]
InChIInChI=1S/3C12H10N.6C2H6.Ir/c3*1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;6*1-2;/h3*2-7,9-10H,1H2;6*1-2H3;/q3*-1;;;;;;;+3
InChIKeyGZTHJLRHOYSJTL-UHFFFAOYSA-N
MW877.29 g/mol
LogP11.38
Rot. Bonds2

About 2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)

2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide) (PubChem CID 160776375) has the molecular formula C48H66IrN3 and a molecular weight of 877.29 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide).

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)
PubChem CID160776375
Molecular FormulaC48H66IrN3
Molecular Weight877.29 g/mol
Exact Mass877.49
IUPAC Name2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)
SMILESC=[N+]1C=CC=C[C-]1c1[c-]cccc1.C=[N+]1C=CC=C[C-]1c1[c-]cccc1.C=[n+]1ccccc1=C1[C-]=CC=C[CH-]1.CC.CC.CC.CC.CC.CC.[Ir+3]
InChIInChI=1S/3C12H10N.6C2H6.Ir/c3*1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;6*1-2;/h3*2-7,9-10H,1H2;6*1-2H3;/q3*-1;;;;;;;+3
InChIKeyGZTHJLRHOYSJTL-UHFFFAOYSA-N
XLogP11.38
TPSA11.92 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.29
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)
CID 136153591
iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)-1-methylidenepyridin-1-ium-2-ide);(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium
CID 136153596
chloroiridium(2+);(2Z)-2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;1-methylidene-2-phenylpyridin-1-ium-2-ide
CID 136153606
(6Z)-6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium;iridium(3+);bis(1-methylidene-6-phenylpyrimidin-1-ium-6-ide)
CID 136153607
iridium(3+);2-isocyano-2-methylpropane;bis((2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium)
CID 136177210
carbanide;(2Z)-2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;iridium(3+);1-methylidene-2-phenylpyridin-1-ium-2-ide
CID 136197870
4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide
CID 161268568
5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine
CID 101219726

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)?
The IUPAC name of 2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide) (CID 160776375) is 2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide).
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide) is C=[N+]1C=CC=C[C-]1c1[c-]cccc1.C=[N+]1C=CC=C[C-]1c1[c-]cccc1.C=[n+]1ccccc1=C1[C-]=CC=C[CH-]1.CC.CC.CC.CC.CC.CC.[Ir+3].
What is the InChIKey of 2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)?
The InChIKey is GZTHJLRHOYSJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H10N.6C2H6.Ir/c3*1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;6*1-2;/h3*2-7,9-10H,1H2;6*1-2H3;/q3*-1;;;;;;;+3.
What are the key properties of 2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)?
2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide) has a molecular weight of 877.29 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide) is sourced from PubChem (CID 160776375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).