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)

C55H77IrN2O2P2Pt-3 — CID 139212320

IUPAC2-(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)
SMILESC#Cc1c[c-]c(-c2ccccn2)cc1.CC(=O)/C=C(/C)O.CCCCP(CCCC)CCCC.CCCCP(CCCC)CCCC.[C-]#Cc1c[c-]c(-c2ccccn2)cc1.[Ir].[Pt]
InChIInChI=1S/C13H8N.C13H7N.2C12H27P.C5H8O2.Ir.Pt/c2*1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13;2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-4(6)3-5(2)7;;/h1,3-8,10H;3-8,10H;2*4-12H2,1-3H3;3,6H,1-2H3;;/q-1;-2;;;;;/b;;;;4-3-;;
InChIKeyCLTMUJATSHUAAG-MVCNXWFSSA-N
MW1247.48 g/mol
LogP15.79
Rot. Bonds21

About 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)

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) (PubChem CID 139212320) has the molecular formula C55H77IrN2O2P2Pt-3 and a molecular weight of 1247.48 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-(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)
PubChem CID139212320
Molecular FormulaC55H77IrN2O2P2Pt-3
Molecular Weight1247.48 g/mol
Exact Mass1247.48
IUPAC Name2-(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)
SMILESC#Cc1c[c-]c(-c2ccccn2)cc1.CC(=O)/C=C(/C)O.CCCCP(CCCC)CCCC.CCCCP(CCCC)CCCC.[C-]#Cc1c[c-]c(-c2ccccn2)cc1.[Ir].[Pt]
InChIInChI=1S/C13H8N.C13H7N.2C12H27P.C5H8O2.Ir.Pt/c2*1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13;2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-4(6)3-5(2)7;;/h1,3-8,10H;3-8,10H;2*4-12H2,1-3H3;3,6H,1-2H3;;/q-1;-2;;;;;/b;;;;4-3-;;
InChIKeyCLTMUJATSHUAAG-MVCNXWFSSA-N
XLogP15.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.48
LogP ≤ 515.79
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249289
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
9-ethyl-3-pyridin-2-yl-2H-carbazol-2-ide;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 139253847
9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 139253848
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
CID 58162321
(Z)-1-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588816
2-(4-chlorobenzene-6-id-1-yl)pyridine;(Z)-4-oxopent-2-en-2-olate;platinum(2+)
CID 57412518
1-(1-butyl-3-pyridin-2-ylpyrazol-5-yl)ethanone
CID 174154263
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
CID 59357334
4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine
CID 158770789

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is C#Cc1c[c-]c(-c2ccccn2)cc1.CC(=O)/C=C(/C)O.CCCCP(CCCC)CCCC.CCCCP(CCCC)CCCC.[C-]#Cc1c[c-]c(-c2ccccn2)cc1.[Ir].[Pt].
What is the InChIKey of 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)?
The InChIKey is CLTMUJATSHUAAG-MVCNXWFSSA-N. The full InChI is InChI=1S/C13H8N.C13H7N.2C12H27P.C5H8O2.Ir.Pt/c2*1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13;2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-4(6)3-5(2)7;;/h1,3-8,10H;3-8,10H;2*4-12H2,1-3H3;3,6H,1-2H3;;/q-1;-2;;;;;/b;;;;4-3-;;.
What are the key properties of 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)?
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) has a molecular weight of 1247.48 g/mol, XLogP of 15.79, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 139212320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).