8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene

C66H104S4 — CID 121404448

IUPAC8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc2sc3c(sc4cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c5sccc5c43)c2c2ccsc12
InChIInChI=1S/C66H104S4/c1-5-9-13-17-21-25-27-31-35-39-43-53(41-37-33-29-23-19-15-11-7-3)49-55-51-59-61(57-45-47-67-63(55)57)65-66(69-59)62-58-46-48-68-64(58)56(52-60(62)70-65)50-54(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-54H,5-44,49-50H2,1-4H3
InChIKeyWQGKJHHBWYEUFN-UHFFFAOYSA-N
MW1025.83 g/mol
LogP25.70
Rot. Bonds44

About 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene

8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene (PubChem CID 121404448) has the molecular formula C66H104S4 and a molecular weight of 1025.83 g/mol. Its IUPAC name is 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene.

Molecular Properties

Compound Name8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
PubChem CID121404448
Molecular FormulaC66H104S4
Molecular Weight1025.83 g/mol
Exact Mass1024.70
IUPAC Name8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc2sc3c(sc4cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c5sccc5c43)c2c2ccsc12
InChIInChI=1S/C66H104S4/c1-5-9-13-17-21-25-27-31-35-39-43-53(41-37-33-29-23-19-15-11-7-3)49-55-51-59-61(57-45-47-67-63(55)57)65-66(69-59)62-58-46-48-68-64(58)56(52-60(62)70-65)50-54(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-54H,5-44,49-50H2,1-4H3
InChIKeyWQGKJHHBWYEUFN-UHFFFAOYSA-N
XLogP25.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.83
LogP ≤ 525.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene with MolForge

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Related Compounds

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5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole
CID 102109231
7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
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CID 66609412
10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
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Frequently Asked Questions

What is the IUPAC name of 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene?
The IUPAC name of 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene (CID 121404448) is 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene.
What is the SMILES notation for 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene?
The canonical SMILES for 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene is CCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc2sc3c(sc4cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c5sccc5c43)c2c2ccsc12.
What is the InChIKey of 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene?
The InChIKey is WQGKJHHBWYEUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H104S4/c1-5-9-13-17-21-25-27-31-35-39-43-53(41-37-33-29-23-19-15-11-7-3)49-55-51-59-61(57-45-47-67-63(55)57)65-66(69-59)62-58-46-48-68-64(58)56(52-60(62)70-65)50-54(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-54H,5-44,49-50H2,1-4H3.
What are the key properties of 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene?
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene has a molecular weight of 1025.83 g/mol, XLogP of 25.70, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene is sourced from PubChem (CID 121404448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).