[2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane

C30H48Al2O2S — CID 87580527

IUPAC[2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane
SMILESCC[Al](CC)Oc1c(Sc2cc(C)cc(C(C)(C)C)c2O[Al](CC)CC)cc(C)cc1C(C)(C)C
InChIInChI=1S/C22H30O2S.4C2H5.2Al/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8;4*1-2;;/h9-12,23-24H,1-8H3;4*1H2,2H3;;/q;;;;;2*+1/p-2
InChIKeyNJQOCILQWVDSKP-UHFFFAOYSA-L
MW526.74 g/mol
LogP9.87
Rot. Bonds10

About [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane

[2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane (PubChem CID 87580527) has the molecular formula C30H48Al2O2S and a molecular weight of 526.74 g/mol. Its IUPAC name is [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane.

Molecular Properties

Compound Name[2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane
PubChem CID87580527
Molecular FormulaC30H48Al2O2S
Molecular Weight526.74 g/mol
Exact Mass526.30
IUPAC Name[2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane
SMILESCC[Al](CC)Oc1c(Sc2cc(C)cc(C(C)(C)C)c2O[Al](CC)CC)cc(C)cc1C(C)(C)C
InChIInChI=1S/C22H30O2S.4C2H5.2Al/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8;4*1-2;;/h9-12,23-24H,1-8H3;4*1H2,2H3;;/q;;;;;2*+1/p-2
InChIKeyNJQOCILQWVDSKP-UHFFFAOYSA-L
XLogP9.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane with MolForge

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Related Compounds

(2-tert-butyl-4,6-dimethylphenoxy)-bis(2-methylpropyl)alumane
CID 139747426
(2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane
CID 139981458
1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene
CID 118680327
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;sulfane
CID 174925209
bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane
CID 141049928
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride
CID 173203929
bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane
CID 22607035
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
CID 88524373
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;dichlorotitanium
CID 85407072
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4,6-dimethylphenol
CID 59187830
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane?
The IUPAC name of [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane (CID 87580527) is [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane.
What is the SMILES notation for [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane?
The canonical SMILES for [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane is CC[Al](CC)Oc1c(Sc2cc(C)cc(C(C)(C)C)c2O[Al](CC)CC)cc(C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane?
The InChIKey is NJQOCILQWVDSKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H30O2S.4C2H5.2Al/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8;4*1-2;;/h9-12,23-24H,1-8H3;4*1H2,2H3;;/q;;;;;2*+1/p-2.
What are the key properties of [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane?
[2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane has a molecular weight of 526.74 g/mol, XLogP of 9.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane is sourced from PubChem (CID 87580527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).