15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene

C90H90S3 — CID 122469068

IUPAC15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene
SMILESCCCCCCCCCCc1ccc2c3ccccc3c3cc4c(cc3c2c1)sc1c4c2sc3cc4c5cc(CCCCCCCCCC)ccc5c5ccccc5c4cc3c2c2sc3cc4c5cc(CCCCCCCCCC)ccc5c5ccccc5c4cc3c12
InChIInChI=1S/C90H90S3/c1-4-7-10-13-16-19-22-25-34-58-43-46-67-61-37-28-31-40-64(61)73-52-79-82(55-76(73)70(67)49-58)91-88-85(79)89-87(81-54-75-66-42-33-30-39-63(66)69-48-45-60(36-27-24-21-18-15-12-9-6-3)51-72(69)78(75)57-84(81)92-89)90-86(88)80-53-74-65-41-32-29-38-62(65)68-47-44-59(35-26-23-20-17-14-11-8-5-2)50-71(68)77(74)56-83(80)93-90/h28-33,37-57H,4-27,34-36H2,1-3H3
InChIKeyMGDRNZBCBZKWPR-UHFFFAOYSA-N
MW1267.91 g/mol
LogP30.22
Rot. Bonds27

About 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene

15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene (PubChem CID 122469068) has the molecular formula C90H90S3 and a molecular weight of 1267.91 g/mol. Its IUPAC name is 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene.

Molecular Properties

Compound Name15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene
PubChem CID122469068
Molecular FormulaC90H90S3
Molecular Weight1267.91 g/mol
Exact Mass1266.62
IUPAC Name15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene
SMILESCCCCCCCCCCc1ccc2c3ccccc3c3cc4c(cc3c2c1)sc1c4c2sc3cc4c5cc(CCCCCCCCCC)ccc5c5ccccc5c4cc3c2c2sc3cc4c5cc(CCCCCCCCCC)ccc5c5ccccc5c4cc3c12
InChIInChI=1S/C90H90S3/c1-4-7-10-13-16-19-22-25-34-58-43-46-67-61-37-28-31-40-64(61)73-52-79-82(55-76(73)70(67)49-58)91-88-85(79)89-87(81-54-75-66-42-33-30-39-63(66)69-48-45-60(36-27-24-21-18-15-12-9-6-3)51-72(69)78(75)57-84(81)92-89)90-86(88)80-53-74-65-41-32-29-38-62(65)68-47-44-59(35-26-23-20-17-14-11-8-5-2)50-71(68)77(74)56-83(80)93-90/h28-33,37-57H,4-27,34-36H2,1-3H3
InChIKeyMGDRNZBCBZKWPR-UHFFFAOYSA-N
XLogP30.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.91
LogP ≤ 530.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene?
The IUPAC name of 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene (CID 122469068) is 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene.
What is the SMILES notation for 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene?
The canonical SMILES for 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene is CCCCCCCCCCc1ccc2c3ccccc3c3cc4c(cc3c2c1)sc1c4c2sc3cc4c5cc(CCCCCCCCCC)ccc5c5ccccc5c4cc3c2c2sc3cc4c5cc(CCCCCCCCCC)ccc5c5ccccc5c4cc3c12.
What is the InChIKey of 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene?
The InChIKey is MGDRNZBCBZKWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H90S3/c1-4-7-10-13-16-19-22-25-34-58-43-46-67-61-37-28-31-40-64(61)73-52-79-82(55-76(73)70(67)49-58)91-88-85(79)89-87(81-54-75-66-42-33-30-39-63(66)69-48-45-60(36-27-24-21-18-15-12-9-6-3)51-72(69)78(75)57-84(81)92-89)90-86(88)80-53-74-65-41-32-29-38-62(65)68-47-44-59(35-26-23-20-17-14-11-8-5-2)50-71(68)77(74)56-83(80)93-90/h28-33,37-57H,4-27,34-36H2,1-3H3.
What are the key properties of 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene?
15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene has a molecular weight of 1267.91 g/mol, XLogP of 30.22, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene is sourced from PubChem (CID 122469068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).