ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane

C81H112I2Si2 — CID 158335292

IUPACethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane
SMILESC.C#C[Si](C)(C)C.C#Cc1ccccc1.C(#Cc1ccccc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.C[Si](C)(C)C#Cc1ccccc1.Ic1ccccc1.Ic1ccccc1
InChIInChI=1S/2C14H10.C11H14Si.C8H6.2C6H5I.C5H10Si.8C2H6.CH4/c2*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-12(2,3)10-9-11-7-5-4-6-8-11;1-2-8-6-4-3-5-7-8;2*7-6-4-2-1-3-5-6;1-5-6(2,3)4;8*1-2;/h2*1-10H;4-8H,1-3H3;1,3-7H;2*1-5H;1H,2-4H3;8*1-2H3;1H4
InChIKeyGQMUQQLNOFOBJK-UHFFFAOYSA-N
MW1395.77 g/mol
LogP25.68
Rot. Bonds

About ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane

ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane (PubChem CID 158335292) has the molecular formula C81H112I2Si2 and a molecular weight of 1395.77 g/mol. Its IUPAC name is ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane.

Molecular Properties

Compound Nameethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane
PubChem CID158335292
Molecular FormulaC81H112I2Si2
Molecular Weight1395.77 g/mol
Exact Mass1394.64
IUPAC Nameethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane
SMILESC.C#C[Si](C)(C)C.C#Cc1ccccc1.C(#Cc1ccccc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.C[Si](C)(C)C#Cc1ccccc1.Ic1ccccc1.Ic1ccccc1
InChIInChI=1S/2C14H10.C11H14Si.C8H6.2C6H5I.C5H10Si.8C2H6.CH4/c2*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-12(2,3)10-9-11-7-5-4-6-8-11;1-2-8-6-4-3-5-7-8;2*7-6-4-2-1-3-5-6;1-5-6(2,3)4;8*1-2;/h2*1-10H;4-8H,1-3H3;1,3-7H;2*1-5H;1H,2-4H3;8*1-2H3;1H4
InChIKeyGQMUQQLNOFOBJK-UHFFFAOYSA-N
XLogP25.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001395.77
LogP ≤ 525.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethynylbenzene;ethynyl(dimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane
CID 158686247
dichloromethane;1,4-diethynylbenzene;1,4-diiodobenzene;ethynyl(trimethyl)silane;trimethyl-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 159842003
1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene
CID 159508777
dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane
CID 157475703
trimethyl-[2-[2-(2-phenylethynyl)cyclobuta-1,3-dien-1-yl]ethynyl]silane
CID 11079621
(1,2-13C2)ethynylbenzene
CID 71309164
5-ethynylpyridin-2-amine;ethynyl(trimethyl)silane;5-iodopyridin-2-amine;5-(2-trimethylsilylethynyl)pyridin-2-amine
CID 159090913
cobalt;ethynylbenzene
CID 174831642
ethynylbenzene fluoride
CID 139243604
ethynylbenzene;stibane
CID 175292724
2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol
CID 158993539
phenyl-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 15849413

Frequently Asked Questions

What is the IUPAC name of ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane?
The IUPAC name of ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane (CID 158335292) is ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane.
What is the SMILES notation for ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane?
The canonical SMILES for ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane is C.C#C[Si](C)(C)C.C#Cc1ccccc1.C(#Cc1ccccc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.C[Si](C)(C)C#Cc1ccccc1.Ic1ccccc1.Ic1ccccc1.
What is the InChIKey of ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane?
The InChIKey is GQMUQQLNOFOBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10.C11H14Si.C8H6.2C6H5I.C5H10Si.8C2H6.CH4/c2*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-12(2,3)10-9-11-7-5-4-6-8-11;1-2-8-6-4-3-5-7-8;2*7-6-4-2-1-3-5-6;1-5-6(2,3)4;8*1-2;/h2*1-10H;4-8H,1-3H3;1,3-7H;2*1-5H;1H,2-4H3;8*1-2H3;1H4.
What are the key properties of ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane?
ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane has a molecular weight of 1395.77 g/mol, XLogP of 25.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane is sourced from PubChem (CID 158335292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).