25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene

C116H192O8S4 — CID 101112612

About 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene

25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene (PubChem CID 101112612) has the molecular formula C116H192O8S4 and a molecular weight of 1843.07 g/mol. Its IUPAC name is 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene.

Molecular Properties

• Compound Name: 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
• PubChem CID: 101112612
• Molecular Formula: C116H192O8S4
• Molecular Weight: 1843.07 g/mol
• Exact Mass: 1841.35
• IUPAC Name: 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
• SMILES: CCCCCCCCCCSCCCCCCCCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCCCCCCCCSCCCCCCCCCC)c1cc2c(cc1OCO5)OCOc1cc(c(cc1C2CCCCCCCCCCCSCCCCCCCCCC)C3CCCCCCCCCCCSCCCCCCCCCC)OCO4
• InChI: InChI=1S/C116H192O8S4/c1-5-9-13-17-21-41-53-65-77-125-81-69-57-45-33-25-29-37-49-61-73-97-101-85-103-98(74-62-50-38-30-26-34-46-58-70-82-126-78-66-54-42-22-18-14-10-6-2)105-87-107-100(76-64-52-40-32-28-36-48-60-72-84-128-80-68-56-44-24-20-16-12-8-4)108-88-106-99(75-63-51-39-31-27-35-47-59-71-83-127-79-67-55-43-23-19-15-11-7-3)104-86-102(97)110-90-112(104)120-95-122-114(106)92-116(108)124-96-123-115(107)91-113(105)121-94-119-111(103)89-109(101)117-93-118-110/h85-92,97-100H,5-84,93-96H2,1-4H3
• InChIKey: JMVCFUQASGWRTM-UHFFFAOYSA-N
• XLogP: 38.54
• TPSA: 73.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 84
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1843.07
LogP ≤ 5	38.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?

The IUPAC name of 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene (CID 101112612) is 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene.

What is the SMILES notation for 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?

The canonical SMILES for 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene is CCCCCCCCCCSCCCCCCCCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCCCCCCCCSCCCCCCCCCC)c1cc2c(cc1OCO5)OCOc1cc(c(cc1C2CCCCCCCCCCCSCCCCCCCCCC)C3CCCCCCCCCCCSCCCCCCCCCC)OCO4.

What is the InChIKey of 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?

The InChIKey is JMVCFUQASGWRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H192O8S4/c1-5-9-13-17-21-41-53-65-77-125-81-69-57-45-33-25-29-37-49-61-73-97-101-85-103-98(74-62-50-38-30-26-34-46-58-70-82-126-78-66-54-42-22-18-14-10-6-2)105-87-107-100(76-64-52-40-32-28-36-48-60-72-84-128-80-68-56-44-24-20-16-12-8-4)108-88-106-99(75-63-51-39-31-27-35-47-59-71-83-127-79-67-55-43-23-19-15-11-7-3)104-86-102(97)110-90-112(104)120-95-122-114(106)92-116(108)124-96-123-115(107)91-113(105)121-94-119-111(103)89-109(101)117-93-118-110/h85-92,97-100H,5-84,93-96H2,1-4H3.

What are the key properties of 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?

25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene has a molecular weight of 1843.07 g/mol, XLogP of 38.54, 84 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene is sourced from PubChem (CID 101112612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).