ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine)

C35H30IrN3-3 — CID 58037225

IUPACethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine)
SMILES[C-]#Cc1ccccc1.[C-]#[N+]C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C8H5.C5H9N.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-8-6-4-3-5-7-8;1-5(2,3)6-4;/h2*1-6,8-9H;3-7H;1-3H3;/q3*-1;;
InChIKeyUMHGYAHONQODNI-UHFFFAOYSA-N
MW684.86 g/mol
LogP8.42
Rot. Bonds2

About ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine)

ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine) (PubChem CID 58037225) has the molecular formula C35H30IrN3-3 and a molecular weight of 684.86 g/mol. Its IUPAC name is ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine).

Molecular Properties

Compound Nameethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine)
PubChem CID58037225
Molecular FormulaC35H30IrN3-3
Molecular Weight684.86 g/mol
Exact Mass685.21
IUPAC Nameethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine)
SMILES[C-]#Cc1ccccc1.[C-]#[N+]C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C8H5.C5H9N.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-8-6-4-3-5-7-8;1-5(2,3)6-4;/h2*1-6,8-9H;3-7H;1-3H3;/q3*-1;;
InChIKeyUMHGYAHONQODNI-UHFFFAOYSA-N
XLogP8.42
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-((4-Methylpyridin-3-yl)methyl)-2-phenylpyridine
CID 57330085
5-((5-Methylpyridin-3-yl)methyl)-2-phenylpyridine
CID 57330086
1,6-Dimethyl-2-phenyl-4,5-dihydro-3a,5a-diaza-as-indacene
CID 778625
3-phenyl-N,N-bis(pyridin-2-ylmethyl)prop-2-yn-1-amine
CID 23911127
2-Methyl-6-[(5-phenylpyridin-3-yl)ethynyl]pyridine
CID 44392419
3-Methyl-1-(2-phenylethynyl)-7-(piperidin-1-ylmethyl)pyrrolo[1,2-a]pyrazine
CID 44453422
3-Methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)pyrrolo[1,2-a]pyrazine
CID 44453423
1,3-Bis(pyridin-2-ylethynyl)benzene
CID 57328469
1-Benzyl-4-(2-phenylethynyl-pyrrol-1-yl)-piperidine
CID 15508238
1,4-Bis(4'-pyridylethynyl)benzene
CID 71527859
8-Methyl-2-phenyl-5,6-dihydrodipyrrolo[1,2-a:2',1'-c]pyrazine
CID 772855
Benzene, 1,2-bis(2-pyridin-2-ylethynyl)-
CID 624485

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine)?
The IUPAC name of ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine) (CID 58037225) is ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine).
What is the SMILES notation for ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine)?
The canonical SMILES for ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine) is [C-]#Cc1ccccc1.[C-]#[N+]C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine)?
The InChIKey is UMHGYAHONQODNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8N.C8H5.C5H9N.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-8-6-4-3-5-7-8;1-5(2,3)6-4;/h2*1-6,8-9H;3-7H;1-3H3;/q3*-1;;.
What are the key properties of ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine)?
ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine) has a molecular weight of 684.86 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;iridium;2-isocyano-2-methylpropane;bis(2-phenylpyridine) is sourced from PubChem (CID 58037225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).