8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione

C57H59N3O3S6 — CID 101491542

IUPAC8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione
SMILESCCCCCCCCC(CCCCCCCC)N1C(=O)c2ccc3c4ccc5c(=O)n6c7cc8sc(=C9SC(SCCC)=C(SCCC)S9)sc8cc7nc6c6ccc(c7ccc(c2c37)C1=O)c4c56
InChIInChI=1S/C57H59N3O3S6/c1-5-9-11-13-15-17-19-33(20-18-16-14-12-10-6-2)59-51(61)40-27-23-36-34-21-25-38-48-39(26-22-35(46(34)48)37-24-28-41(52(59)62)49(40)47(36)37)53(63)60-43-32-45-44(31-42(43)58-50(38)60)66-56(67-45)57-68-54(64-29-7-3)55(69-57)65-30-8-4/h21-28,31-33H,5-20,29-30H2,1-4H3
InChIKeyWDJCKWHQVMPSST-UHFFFAOYSA-N
MW1026.52 g/mol
LogP17.47
Rot. Bonds21

About 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione

8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione (PubChem CID 101491542) has the molecular formula C57H59N3O3S6 and a molecular weight of 1026.52 g/mol. Its IUPAC name is 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione.

Molecular Properties

Compound Name8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione
PubChem CID101491542
Molecular FormulaC57H59N3O3S6
Molecular Weight1026.52 g/mol
Exact Mass1025.29
IUPAC Name8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione
SMILESCCCCCCCCC(CCCCCCCC)N1C(=O)c2ccc3c4ccc5c(=O)n6c7cc8sc(=C9SC(SCCC)=C(SCCC)S9)sc8cc7nc6c6ccc(c7ccc(c2c37)C1=O)c4c56
InChIInChI=1S/C57H59N3O3S6/c1-5-9-11-13-15-17-19-33(20-18-16-14-12-10-6-2)59-51(61)40-27-23-36-34-21-25-38-48-39(26-22-35(46(34)48)37-24-28-41(52(59)62)49(40)47(36)37)53(63)60-43-32-45-44(31-42(43)58-50(38)60)66-56(67-45)57-68-54(64-29-7-3)55(69-57)65-30-8-4/h21-28,31-33H,5-20,29-30H2,1-4H3
InChIKeyWDJCKWHQVMPSST-UHFFFAOYSA-N
XLogP17.47
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.52
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione?
The IUPAC name of 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione (CID 101491542) is 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione.
What is the SMILES notation for 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione?
The canonical SMILES for 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione is CCCCCCCCC(CCCCCCCC)N1C(=O)c2ccc3c4ccc5c(=O)n6c7cc8sc(=C9SC(SCCC)=C(SCCC)S9)sc8cc7nc6c6ccc(c7ccc(c2c37)C1=O)c4c56.
What is the InChIKey of 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione?
The InChIKey is WDJCKWHQVMPSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59N3O3S6/c1-5-9-11-13-15-17-19-33(20-18-16-14-12-10-6-2)59-51(61)40-27-23-36-34-21-25-38-48-39(26-22-35(46(34)48)37-24-28-41(52(59)62)49(40)47(36)37)53(63)60-43-32-45-44(31-42(43)58-50(38)60)66-56(67-45)57-68-54(64-29-7-3)55(69-57)65-30-8-4/h21-28,31-33H,5-20,29-30H2,1-4H3.
What are the key properties of 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione?
8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione has a molecular weight of 1026.52 g/mol, XLogP of 17.47, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-24-heptadecan-9-yl-7,9-dithia-3,13,24-triazadecacyclo[16.14.2.219,22.02,13.04,12.06,10.015,33.020,29.021,26.030,34]hexatriaconta-1(33),2,4,6(10),11,15,17,19(36),20(29),21(26),22(35),27,30(34),31-tetradecaene-14,23,25-trione is sourced from PubChem (CID 101491542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).