tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate

C64H90O8S — CID 122231478

IUPACtetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCCCCCCCC)c4c(C(=O)OCCCCCCCCCC)cc5sc6cc(C(=O)OCCCCCCCCCC)c1c2c6c5c43
InChIInChI=1S/C64H90O8S/c1-5-9-13-17-21-25-29-33-41-69-61(65)49-39-37-47-48-38-40-50(62(66)70-42-34-30-26-22-18-14-10-6-2)56-52(64(68)72-44-36-32-28-24-20-16-12-8-4)46-54-60(58(48)56)59-53(73-54)45-51(55(49)57(47)59)63(67)71-43-35-31-27-23-19-15-11-7-3/h37-40,45-46H,5-36,41-44H2,1-4H3
InChIKeyRKIKAJYWGTWKHQ-UHFFFAOYSA-N
MW1019.48 g/mol
LogP19.58
Rot. Bonds40

About tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate

tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate (PubChem CID 122231478) has the molecular formula C64H90O8S and a molecular weight of 1019.48 g/mol. Its IUPAC name is tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate.

Molecular Properties

Compound Nametetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate
PubChem CID122231478
Molecular FormulaC64H90O8S
Molecular Weight1019.48 g/mol
Exact Mass1018.64
IUPAC Nametetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCCCCCCCC)c4c(C(=O)OCCCCCCCCCC)cc5sc6cc(C(=O)OCCCCCCCCCC)c1c2c6c5c43
InChIInChI=1S/C64H90O8S/c1-5-9-13-17-21-25-29-33-41-69-61(65)49-39-37-47-48-38-40-50(62(66)70-42-34-30-26-22-18-14-10-6-2)56-52(64(68)72-44-36-32-28-24-20-16-12-8-4)46-54-60(58(48)56)59-53(73-54)45-51(55(49)57(47)59)63(67)71-43-35-31-27-23-19-15-11-7-3/h37-40,45-46H,5-36,41-44H2,1-4H3
InChIKeyRKIKAJYWGTWKHQ-UHFFFAOYSA-N
XLogP19.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.48
LogP ≤ 519.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate?
The IUPAC name of tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate (CID 122231478) is tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate.
What is the SMILES notation for tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate?
The canonical SMILES for tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate is CCCCCCCCCCOC(=O)c1ccc2c3ccc(C(=O)OCCCCCCCCCC)c4c(C(=O)OCCCCCCCCCC)cc5sc6cc(C(=O)OCCCCCCCCCC)c1c2c6c5c43.
What is the InChIKey of tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate?
The InChIKey is RKIKAJYWGTWKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90O8S/c1-5-9-13-17-21-25-29-33-41-69-61(65)49-39-37-47-48-38-40-50(62(66)70-42-34-30-26-22-18-14-10-6-2)56-52(64(68)72-44-36-32-28-24-20-16-12-8-4)46-54-60(58(48)56)59-53(73-54)45-51(55(49)57(47)59)63(67)71-43-35-31-27-23-19-15-11-7-3/h37-40,45-46H,5-36,41-44H2,1-4H3.
What are the key properties of tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate?
tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate has a molecular weight of 1019.48 g/mol, XLogP of 19.58, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate is sourced from PubChem (CID 122231478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).