trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane

C38H58O2SSi — CID 10995646

IUPACtrimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CCC#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H58O2SSi/c1-31(2)17-14-19-32(3)20-15-21-33(4)22-16-23-36(7)30-38(41(39,40)37-26-24-34(5)25-27-37)29-35(6)18-12-11-13-28-42(8,9)10/h17-18,20,22,24-27,30,38H,11-12,14-16,19,21,23,29H2,1-10H3/b32-20+,33-22+,35-18+,36-30+
InChIKeyYZJTZHYIYHVRQF-WAEAWZNPSA-N
MW607.03 g/mol
LogP11.28
Rot. Bonds16

About trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane

trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane (PubChem CID 10995646) has the molecular formula C38H58O2SSi and a molecular weight of 607.03 g/mol. Its IUPAC name is trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane.

Molecular Properties

Compound Nametrimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane
PubChem CID10995646
Molecular FormulaC38H58O2SSi
Molecular Weight607.03 g/mol
Exact Mass606.39
IUPAC Nametrimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CCC#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H58O2SSi/c1-31(2)17-14-19-32(3)20-15-21-33(4)22-16-23-36(7)30-38(41(39,40)37-26-24-34(5)25-27-37)29-35(6)18-12-11-13-28-42(8,9)10/h17-18,20,22,24-27,30,38H,11-12,14-16,19,21,23,29H2,1-10H3/b32-20+,33-22+,35-18+,36-30+
InChIKeyYZJTZHYIYHVRQF-WAEAWZNPSA-N
XLogP11.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.03
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl(6,10,14-trimethylpentadeca-5,9,13-trien-1-ynyl)silane
CID 73095183
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
CID 24813181
[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
CID 54029570
1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
CID 12748555
9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 564477
[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene
CID 69118499
[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
CID 156720953
1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene
CID 15950632
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one
CID 11258499
(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol
CID 23583724
1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 101222163

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane?
The IUPAC name of trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane (CID 10995646) is trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane.
What is the SMILES notation for trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane?
The canonical SMILES for trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CCC#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane?
The InChIKey is YZJTZHYIYHVRQF-WAEAWZNPSA-N. The full InChI is InChI=1S/C38H58O2SSi/c1-31(2)17-14-19-32(3)20-15-21-33(4)22-16-23-36(7)30-38(41(39,40)37-26-24-34(5)25-27-37)29-35(6)18-12-11-13-28-42(8,9)10/h17-18,20,22,24-27,30,38H,11-12,14-16,19,21,23,29H2,1-10H3/b32-20+,33-22+,35-18+,36-30+.
What are the key properties of trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane?
trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane has a molecular weight of 607.03 g/mol, XLogP of 11.28, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane is sourced from PubChem (CID 10995646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).