dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane

C54H76O2S — CID 166931886

IUPACdihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane
SMILESCCCCCCS(CCCCCC)(C1c2cccc(-c3ccc(COC(C)(C)C)cc3)c2CC1C)C1c2cccc(-c3ccc(COC(C)(C)C)cc3)c2CC1C
InChIInChI=1S/C54H76O2S/c1-11-13-15-17-33-57(34-18-16-14-12-2,51-39(3)35-49-45(21-19-23-47(49)51)43-29-25-41(26-30-43)37-55-53(5,6)7)52-40(4)36-50-46(22-20-24-48(50)52)44-31-27-42(28-32-44)38-56-54(8,9)10/h19-32,39-40,51-52H,11-18,33-38H2,1-10H3
InChIKeyUDYUZCQDWSNQIW-UHFFFAOYSA-N
MW789.27 g/mol
LogP15.78
Rot. Bonds18

About dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane

dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane (PubChem CID 166931886) has the molecular formula C54H76O2S and a molecular weight of 789.27 g/mol. Its IUPAC name is dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane.

Molecular Properties

Compound Namedihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane
PubChem CID166931886
Molecular FormulaC54H76O2S
Molecular Weight789.27 g/mol
Exact Mass788.56
IUPAC Namedihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane
SMILESCCCCCCS(CCCCCC)(C1c2cccc(-c3ccc(COC(C)(C)C)cc3)c2CC1C)C1c2cccc(-c3ccc(COC(C)(C)C)cc3)c2CC1C
InChIInChI=1S/C54H76O2S/c1-11-13-15-17-33-57(34-18-16-14-12-2,51-39(3)35-49-45(21-19-23-47(49)51)43-29-25-41(26-30-43)37-55-53(5,6)7)52-40(4)36-50-46(22-20-24-48(50)52)44-31-27-42(28-32-44)38-56-54(8,9)10/h19-32,39-40,51-52H,11-18,33-38H2,1-10H3
InChIKeyUDYUZCQDWSNQIW-UHFFFAOYSA-N
XLogP15.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.27
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]propan-2-yl]-10-methylanthracene
CID 57858658
2-[2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]propan-2-yl]anthracene
CID 57858939
2-[2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]propan-2-yl]phenanthrene
CID 57859098
(2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane
CID 58239067
2'-Methylspiro[1,3-oxathiolane-2,9'-fluorene]
CID 59757184
4,5-diphenyl-1-(1-propan-2-yloxybutyl)-9H-fluorene
CID 70014688
1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene
CID 70139593
1-benzyl-6-(4-trityloxybutyl)-2,3-dihydro-1H-indene
CID 85741047
2-(9-butan-2-yloxy-9H-fluoren-2-yl)-9-(3-methylbutan-2-yloxy)-9H-fluorene
CID 129070809
bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-lambda4-sulfane
CID 134482602
bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-lambda4-sulfane
CID 134482603
dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-lambda4-sulfane
CID 134524474

Frequently Asked Questions

What is the IUPAC name of dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane?
The IUPAC name of dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane (CID 166931886) is dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane.
What is the SMILES notation for dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane?
The canonical SMILES for dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane is CCCCCCS(CCCCCC)(C1c2cccc(-c3ccc(COC(C)(C)C)cc3)c2CC1C)C1c2cccc(-c3ccc(COC(C)(C)C)cc3)c2CC1C.
What is the InChIKey of dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane?
The InChIKey is UDYUZCQDWSNQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76O2S/c1-11-13-15-17-33-57(34-18-16-14-12-2,51-39(3)35-49-45(21-19-23-47(49)51)43-29-25-41(26-30-43)37-55-53(5,6)7)52-40(4)36-50-46(22-20-24-48(50)52)44-31-27-42(28-32-44)38-56-54(8,9)10/h19-32,39-40,51-52H,11-18,33-38H2,1-10H3.
What are the key properties of dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane?
dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane has a molecular weight of 789.27 g/mol, XLogP of 15.78, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane is sourced from PubChem (CID 166931886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).