tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate

C76H120O8S4 — CID 132504064

IUPACtetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1scc2c1-c1c(csc1C(=O)OCCCCCCCCCCCCCC)-c1csc(C(=O)OCCCCCCCCCCCCCC)c1-c1c-2csc1C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C76H120O8S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-81-73(77)69-65-61(57-85-69)62-58-87-71(75(79)83-55-51-47-43-39-35-31-27-23-19-15-11-7-3)67(62)68-64(60-88-72(68)76(80)84-56-52-48-44-40-36-32-28-24-20-16-12-8-4)63-59-86-70(66(63)65)74(78)82-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h57-60H,5-56H2,1-4H3
InChIKeyIHKCWKBMOHAUKW-UHFFFAOYSA-N
MW1290.06 g/mol
LogP26.35
Rot. Bonds56

About tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate

tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate (PubChem CID 132504064) has the molecular formula C76H120O8S4 and a molecular weight of 1290.06 g/mol. Its IUPAC name is tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate.

Molecular Properties

Compound Nametetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate
PubChem CID132504064
Molecular FormulaC76H120O8S4
Molecular Weight1290.06 g/mol
Exact Mass1288.79
IUPAC Nametetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1scc2c1-c1c(csc1C(=O)OCCCCCCCCCCCCCC)-c1csc(C(=O)OCCCCCCCCCCCCCC)c1-c1c-2csc1C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C76H120O8S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-81-73(77)69-65-61(57-85-69)62-58-87-71(75(79)83-55-51-47-43-39-35-31-27-23-19-15-11-7-3)67(62)68-64(60-88-72(68)76(80)84-56-52-48-44-40-36-32-28-24-20-16-12-8-4)63-59-86-70(66(63)65)74(78)82-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h57-60H,5-56H2,1-4H3
InChIKeyIHKCWKBMOHAUKW-UHFFFAOYSA-N
XLogP26.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.06
LogP ≤ 526.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate with MolForge

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Related Compounds

heptyl thiophene-2-carboxylate
CID 574115
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305

Frequently Asked Questions

What is the IUPAC name of tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate?
The IUPAC name of tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate (CID 132504064) is tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate.
What is the SMILES notation for tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate?
The canonical SMILES for tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate is CCCCCCCCCCCCCCOC(=O)c1scc2c1-c1c(csc1C(=O)OCCCCCCCCCCCCCC)-c1csc(C(=O)OCCCCCCCCCCCCCC)c1-c1c-2csc1C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate?
The InChIKey is IHKCWKBMOHAUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H120O8S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-81-73(77)69-65-61(57-85-69)62-58-87-71(75(79)83-55-51-47-43-39-35-31-27-23-19-15-11-7-3)67(62)68-64(60-88-72(68)76(80)84-56-52-48-44-40-36-32-28-24-20-16-12-8-4)63-59-86-70(66(63)65)74(78)82-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h57-60H,5-56H2,1-4H3.
What are the key properties of tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate?
tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate has a molecular weight of 1290.06 g/mol, XLogP of 26.35, 56 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetratetradecyl 4,9,14,19-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene-3,10,13,20-tetracarboxylate is sourced from PubChem (CID 132504064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).