ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten

C36H47O2W- — CID 59872030

IUPACethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten
SMILESCCO.CCOc1c(C)c(C)c(C#Cc2c(C)c(C)c(-c3c(C)c(C)[c-]c(C)c3C)c(C)c2C)c(C)c1C.[W]
InChIInChI=1S/C34H41O.C2H6O.W/c1-14-35-34-28(12)24(8)31(25(9)29(34)13)16-15-30-22(6)26(10)33(27(11)23(30)7)32-20(4)18(2)17-19(3)21(32)5;1-2-3;/h14H2,1-13H3;3H,2H2,1H3;/q-1;;
InChIKeyFYQBXQYIICNSMU-UHFFFAOYSA-N
MW695.61 g/mol
LogP8.65
Rot. Bonds3

About ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten

ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten (PubChem CID 59872030) has the molecular formula C36H47O2W- and a molecular weight of 695.61 g/mol. Its IUPAC name is ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten.

Molecular Properties

Compound Nameethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten
PubChem CID59872030
Molecular FormulaC36H47O2W-
Molecular Weight695.61 g/mol
Exact Mass695.31
IUPAC Nameethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten
SMILESCCO.CCOc1c(C)c(C)c(C#Cc2c(C)c(C)c(-c3c(C)c(C)[c-]c(C)c3C)c(C)c2C)c(C)c1C.[W]
InChIInChI=1S/C34H41O.C2H6O.W/c1-14-35-34-28(12)24(8)31(25(9)29(34)13)16-15-30-22(6)26(10)33(27(11)23(30)7)32-20(4)18(2)17-19(3)21(32)5;1-2-3;/h14H2,1-13H3;3H,2H2,1H3;/q-1;;
InChIKeyFYQBXQYIICNSMU-UHFFFAOYSA-N
XLogP8.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.61
LogP ≤ 58.65
H-Bond Donors ≤ 51
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

ethoxycyclohexane;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-[2-(2,3,5,6-tetramethylbenzene-4-id-1-yl)ethynyl]phenyl]ethynyl]benzene;tungsten(2+)
CID 59872051
magnesium;carbanide;ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]benzene;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-[2-(2,3,5,6-tetramethylbenzene-4-id-1-yl)ethynyl]phenyl]ethynyl]benzene;3-ethynyl-1,2,4,5-tetramethylbenzene-6-ide;1,2,3,4,5,6-hexamethylbenzene;hydride;hydroxymethyl 2-methylprop-2-enoate;methanethiol;bis(3-methylbut-3-en-2-one);2-methylbut-3-yn-2-ol;bis(1,2,3,4,5-pentamethylbenzene-6-ide);[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-[2-(2,3,5,6-tetramethylbenzene-4-id-1-yl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate;tritioethyne;tungsten
CID 157084487
1,2,3,4,5-pentaethoxy-6-methylbenzene
CID 173439159
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 82265954
1-(5-chloro-4-ethoxy-2,3-dimethylphenyl)butan-2-amine
CID 170890049
3-ethoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614357
4-ethoxy-5-ethyl-2,3-dimethylphenol
CID 162375138
2,4-dichloro-1,5-diethoxy-3-methylbenzene
CID 90436867
1,2,3,4,5-pentamethyl-6-[(2,3,4,5,6-pentamethylphenoxy)methoxy]benzene
CID 58773897
1-bromo-4-ethoxy-2,3,5-trimethylbenzene
CID 143804486
3,5-diethoxy-4-methylthiophen-2-amine
CID 45093916
1-chloro-2-ethoxy-3,4-dimethylbenzene
CID 143804425

Frequently Asked Questions

What is the IUPAC name of ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten?
The IUPAC name of ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten (CID 59872030) is ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten.
What is the SMILES notation for ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten?
The canonical SMILES for ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten is CCO.CCOc1c(C)c(C)c(C#Cc2c(C)c(C)c(-c3c(C)c(C)[c-]c(C)c3C)c(C)c2C)c(C)c1C.[W].
What is the InChIKey of ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten?
The InChIKey is FYQBXQYIICNSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41O.C2H6O.W/c1-14-35-34-28(12)24(8)31(25(9)29(34)13)16-15-30-22(6)26(10)33(27(11)23(30)7)32-20(4)18(2)17-19(3)21(32)5;1-2-3;/h14H2,1-13H3;3H,2H2,1H3;/q-1;;.
What are the key properties of ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten?
ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten has a molecular weight of 695.61 g/mol, XLogP of 8.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2,3,5,6-tetramethylbenzene-4-id-1-yl)phenyl]ethynyl]benzene;tungsten is sourced from PubChem (CID 59872030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).