acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene

C43H68S — CID 142091626

IUPACacetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene
SMILESC#C.C=C(C)CC(C)CCCc1c(C(C)(C)C)cc(SC(C)(C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C41H66S.C2H2/c1-28(2)21-29(3)19-18-20-34-35(39(10,11)12)25-33(26-36(34)40(13,14)15)42-41(16,17)27-30-22-31(37(4,5)6)24-32(23-30)38(7,8)9;1-2/h22-26,29H,1,18-21,27H2,2-17H3;1-2H
InChIKeyGRNCJOUESRMPAC-UHFFFAOYSA-N
MW617.08 g/mol
LogP13.16
Rot. Bonds10

About acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene

acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene (PubChem CID 142091626) has the molecular formula C43H68S and a molecular weight of 617.08 g/mol. Its IUPAC name is acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene.

Molecular Properties

Compound Nameacetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene
PubChem CID142091626
Molecular FormulaC43H68S
Molecular Weight617.08 g/mol
Exact Mass616.50
IUPAC Nameacetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene
SMILESC#C.C=C(C)CC(C)CCCc1c(C(C)(C)C)cc(SC(C)(C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C41H66S.C2H2/c1-28(2)21-29(3)19-18-20-34-35(39(10,11)12)25-33(26-36(34)40(13,14)15)42-41(16,17)27-30-22-31(37(4,5)6)24-32(23-30)38(7,8)9;1-2/h22-26,29H,1,18-21,27H2,2-17H3;1-2H
InChIKeyGRNCJOUESRMPAC-UHFFFAOYSA-N
XLogP13.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.08
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium [4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanylphenoxy]-4-oxobutyl] sulfate
CID 142183270
[1-(4-tert-butyl-2,6-dimethylphenyl)-4-methylpent-4-en-2-yl]hydrazine
CID 105197853
1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590
sodium 5-[2,6-ditert-butyl-4-[1-(3,5-ditert-butylphenyl)propan-2-ylsulfanyl]phenoxy]hex-5-enyl-methylidene-oxido-λ4-sulfane
CID 142219447
(2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine
CID 90210403
(2S)-5-[3-tert-butyl-5-(2-methylpropyl)phenyl]pentan-2-amine
CID 90210507
3-[3-tert-butyl-5-(3-hydroxypropyl)phenyl]propan-1-ol
CID 71150816
1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene
CID 123939132
1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane
CID 166463875
1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbut-3-en-2-amine
CID 79189836
3,5-dimethylhex-5-en-1-amine
CID 81013069
1,3,5-tris(4-methylhexyl)benzene
CID 101071559

Frequently Asked Questions

What is the IUPAC name of acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene?
The IUPAC name of acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene (CID 142091626) is acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene.
What is the SMILES notation for acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene?
The canonical SMILES for acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene is C#C.C=C(C)CC(C)CCCc1c(C(C)(C)C)cc(SC(C)(C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene?
The InChIKey is GRNCJOUESRMPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66S.C2H2/c1-28(2)21-29(3)19-18-20-34-35(39(10,11)12)25-33(26-36(34)40(13,14)15)42-41(16,17)27-30-22-31(37(4,5)6)24-32(23-30)38(7,8)9;1-2/h22-26,29H,1,18-21,27H2,2-17H3;1-2H.
What are the key properties of acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene?
acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene has a molecular weight of 617.08 g/mol, XLogP of 13.16, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1,3-ditert-butyl-5-[1-(3,5-ditert-butylphenyl)-2-methylpropan-2-yl]sulfanyl-2-(4,6-dimethylhept-6-enyl)benzene is sourced from PubChem (CID 142091626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).