12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate

C55H78O4S — CID 177412449

IUPAC12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C(=O)OCCCCCCCCCCCCS)c2)cc1
InChIInChI=1S/C55H78O4S/c1-3-5-7-9-11-17-21-25-43-57-52-39-33-48(34-40-52)29-30-50-32-38-51(54(47-50)55(56)59-45-27-23-19-15-13-14-16-20-24-28-46-60)37-31-49-35-41-53(42-36-49)58-44-26-22-18-12-10-8-6-4-2/h32-36,38-42,47,60H,3-28,43-46H2,1-2H3
InChIKeyBJIWNNMOOITXAU-UHFFFAOYSA-N
MW835.29 g/mol
LogP15.51
Rot. Bonds33

About 12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate

12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate (PubChem CID 177412449) has the molecular formula C55H78O4S and a molecular weight of 835.29 g/mol. Its IUPAC name is 12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate
PubChem CID177412449
Molecular FormulaC55H78O4S
Molecular Weight835.29 g/mol
Exact Mass834.56
IUPAC Name12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C(=O)OCCCCCCCCCCCCS)c2)cc1
InChIInChI=1S/C55H78O4S/c1-3-5-7-9-11-17-21-25-43-57-52-39-33-48(34-40-52)29-30-50-32-38-51(54(47-50)55(56)59-45-27-23-19-15-13-14-16-20-24-28-46-60)37-31-49-35-41-53(42-36-49)58-44-26-22-18-12-10-8-6-4-2/h32-36,38-42,47,60H,3-28,43-46H2,1-2H3
InChIKeyBJIWNNMOOITXAU-UHFFFAOYSA-N
XLogP15.51
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.29
LogP ≤ 515.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate
CID 171488376
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate
CID 102197431
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 22677063
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339

Frequently Asked Questions

What is the IUPAC name of 12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate?
The IUPAC name of 12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate (CID 177412449) is 12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for 12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate?
The canonical SMILES for 12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate is CCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C(=O)OCCCCCCCCCCCCS)c2)cc1.
What is the InChIKey of 12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate?
The InChIKey is BJIWNNMOOITXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H78O4S/c1-3-5-7-9-11-17-21-25-43-57-52-39-33-48(34-40-52)29-30-50-32-38-51(54(47-50)55(56)59-45-27-23-19-15-13-14-16-20-24-28-46-60)37-31-49-35-41-53(42-36-49)58-44-26-22-18-12-10-8-6-4-2/h32-36,38-42,47,60H,3-28,43-46H2,1-2H3.
What are the key properties of 12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate?
12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate has a molecular weight of 835.29 g/mol, XLogP of 15.51, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 177412449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).