9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde

C82H138O2S2 — CID 139035235

IUPAC9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2sc(C=O)cc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(C=O)sc1-3
InChIInChI=1S/C82H138O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-81(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-67-74-76(68-73(75)79-77(81)65-71(69-83)85-79)82(78-66-72(70-84)86-80(74)78,63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-70H,5-64H2,1-4H3
InChIKeyPIVKQRJHSYXOCG-UHFFFAOYSA-N
MW1220.14 g/mol
LogP29.45
Rot. Bonds62

About 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde

9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde (PubChem CID 139035235) has the molecular formula C82H138O2S2 and a molecular weight of 1220.14 g/mol. Its IUPAC name is 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde.

Molecular Properties

Compound Name9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde
PubChem CID139035235
Molecular FormulaC82H138O2S2
Molecular Weight1220.14 g/mol
Exact Mass1219.01
IUPAC Name9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2sc(C=O)cc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(C=O)sc1-3
InChIInChI=1S/C82H138O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-81(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-67-74-76(68-73(75)79-77(81)65-71(69-83)85-79)82(78-66-72(70-84)86-80(74)78,63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-70H,5-64H2,1-4H3
InChIKeyPIVKQRJHSYXOCG-UHFFFAOYSA-N
XLogP29.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds62
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.14
LogP ≤ 529.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde?
The IUPAC name of 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde (CID 139035235) is 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde.
What is the SMILES notation for 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde?
The canonical SMILES for 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde is CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2sc(C=O)cc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(C=O)sc1-3.
What is the InChIKey of 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde?
The InChIKey is PIVKQRJHSYXOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H138O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-81(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-67-74-76(68-73(75)79-77(81)65-71(69-83)85-79)82(78-66-72(70-84)86-80(74)78,63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-70H,5-64H2,1-4H3.
What are the key properties of 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde?
9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde has a molecular weight of 1220.14 g/mol, XLogP of 29.45, 62 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde is sourced from PubChem (CID 139035235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).