ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine)

C37H26IrN3-3 — CID 58037234

IUPACethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine)
SMILES[C-]#Cc1ccccc1.[C-]#[N+]c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C8H5.C7H5N.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;1-8-7-5-3-2-4-6-7;/h2*1-6,8-9H;3-7H;2-6H;/q3*-1;;
InChIKeySVAUXOOFYAZOBA-UHFFFAOYSA-N
MW704.85 g/mol
LogP8.96
Rot. Bonds2

About ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine)

ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine) (PubChem CID 58037234) has the molecular formula C37H26IrN3-3 and a molecular weight of 704.85 g/mol. Its IUPAC name is ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine).

Molecular Properties

Compound Nameethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine)
PubChem CID58037234
Molecular FormulaC37H26IrN3-3
Molecular Weight704.85 g/mol
Exact Mass705.18
IUPAC Nameethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine)
SMILES[C-]#Cc1ccccc1.[C-]#[N+]c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C8H5.C7H5N.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;1-8-7-5-3-2-4-6-7;/h2*1-6,8-9H;3-7H;2-6H;/q3*-1;;
InChIKeySVAUXOOFYAZOBA-UHFFFAOYSA-N
XLogP8.96
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 58.96
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

2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
5-(9-Pyrido[4,3-b]indol-5-ylnonyl)pyrido[4,3-b]indole
CID 122186421
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
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
5-(6-Pyrido[4,3-b]indol-5-ylhexyl)pyrido[4,3-b]indole
CID 122186418
5-(7-Pyrido[4,3-b]indol-5-ylheptyl)pyrido[4,3-b]indole
CID 122186419
5-(8-Pyrido[4,3-b]indol-5-yloctyl)pyrido[4,3-b]indole
CID 122186420
1-(4-Indol-1-ylbutyl)indole
CID 316313
1,3-Bis-N-phenylpiperazinomethyl-2-phenylpyrrocoline
CID 42872

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine)?
The IUPAC name of ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine) (CID 58037234) is ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine).
What is the SMILES notation for ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine)?
The canonical SMILES for ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine) is [C-]#Cc1ccccc1.[C-]#[N+]c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine)?
The InChIKey is SVAUXOOFYAZOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8N.C8H5.C7H5N.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;1-8-7-5-3-2-4-6-7;/h2*1-6,8-9H;3-7H;2-6H;/q3*-1;;.
What are the key properties of ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine)?
ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine) has a molecular weight of 704.85 g/mol, XLogP of 8.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;iridium;isocyanobenzene;bis(2-phenylpyridine) is sourced from PubChem (CID 58037234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).