sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane

C32H42BrNaO2Te2 — CID 157083599

IUPACsodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane
SMILESCCCCCCCC#CC(=O)c1ccccc1Br.CCCCCCCc1cc(=O)c2ccccc2[te]1.[H-].[Na+].[TeH2]
InChIInChI=1S/C16H19BrO.C16H20OTe.Na.H2Te.H/c1-2-3-4-5-6-7-8-13-16(18)14-11-9-10-12-15(14)17;1-2-3-4-5-6-9-13-12-15(17)14-10-7-8-11-16(14)18-13;;;/h9-12H,2-7H2,1H3;7-8,10-12H,2-6,9H2,1H3;;1H2;/q;;+1;;-1
InChIKeyWJBKZYHKWIFKNX-UHFFFAOYSA-N
MW816.78 g/mol
LogP4.97
Rot. Bonds12

About sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane

sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane (PubChem CID 157083599) has the molecular formula C32H42BrNaO2Te2 and a molecular weight of 816.78 g/mol. Its IUPAC name is sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane.

Molecular Properties

Compound Namesodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane
PubChem CID157083599
Molecular FormulaC32H42BrNaO2Te2
Molecular Weight816.78 g/mol
Exact Mass820.04
IUPAC Namesodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane
SMILESCCCCCCCC#CC(=O)c1ccccc1Br.CCCCCCCc1cc(=O)c2ccccc2[te]1.[H-].[Na+].[TeH2]
InChIInChI=1S/C16H19BrO.C16H20OTe.Na.H2Te.H/c1-2-3-4-5-6-7-8-13-16(18)14-11-9-10-12-15(14)17;1-2-3-4-5-6-9-13-12-15(17)14-10-7-8-11-16(14)18-13;;;/h9-12H,2-7H2,1H3;7-8,10-12H,2-6,9H2,1H3;;1H2;/q;;+1;;-1
InChIKeyWJBKZYHKWIFKNX-UHFFFAOYSA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.78
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 162740011
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1-(2-chloro-3-pyridinyl)hept-2-yn-1-one
CID 164672453
2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione
CID 69216528
1-(2-bromophenyl)-2-octoxyethanone
CID 43800732
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CID 172559597
2-heptyl-1H-quinolin-4-one
CID 172676764
2-heptyl-1H-quinolin-4-one
CID 172676765
1-propyl-2-undec-3-ynylquinolin-4-one
CID 71598092
1-(2-octadecylphenyl)butan-1-one
CID 174561443
1-(3-bromo-2-chlorophenyl)nonan-1-one
CID 114966915
1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
CID 70379230

Frequently Asked Questions

What is the IUPAC name of sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane?
The IUPAC name of sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane (CID 157083599) is sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane.
What is the SMILES notation for sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane?
The canonical SMILES for sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane is CCCCCCCC#CC(=O)c1ccccc1Br.CCCCCCCc1cc(=O)c2ccccc2[te]1.[H-].[Na+].[TeH2].
What is the InChIKey of sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane?
The InChIKey is WJBKZYHKWIFKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO.C16H20OTe.Na.H2Te.H/c1-2-3-4-5-6-7-8-13-16(18)14-11-9-10-12-15(14)17;1-2-3-4-5-6-9-13-12-15(17)14-10-7-8-11-16(14)18-13;;;/h9-12H,2-7H2,1H3;7-8,10-12H,2-6,9H2,1H3;;1H2;/q;;+1;;-1.
What are the key properties of sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane?
sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane has a molecular weight of 816.78 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(2-bromophenyl)dec-2-yn-1-one;2-heptyltellurochromen-4-one;hydride;tellane is sourced from PubChem (CID 157083599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).