10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene

C216H270S9 — CID 159810953

IUPAC10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene
SMILESCCCCCCc1cc2c(c(CCCCCC)c1CCCCCC)c1ccsc1c1c2c2c3sccc3c3c(CCCCCC)c(CCCCCC)c(CCCCCC)cc3c2c2c3sccc3c3c(CCCCCC)c(CCCCCC)c(CCCCCC)cc3c12.CCCCCCc1cc2c3ccsc3c3c(c2cc1CCCCCC)c1c2sccc2c2cc(CCCCCC)c(CCCCCC)cc2c1c1c2sccc2c2cc(CCCCCC)c(CCCCCC)cc2c31.CCCCCCc1ccc2c3ccsc3c3c(c2c1)c1c2sccc2c2ccc(CCCCCC)cc2c1c1c2sccc2c2ccc(CCCCCC)cc2c31
InChIInChI=1S/C90H126S3.C72H90S3.C54H54S3/c1-10-19-28-37-46-64-61-76-79(70(52-43-34-25-16-7)67(64)49-40-31-22-13-4)73-55-58-91-88(73)85-82(76)86-84(77-62-65(47-38-29-20-11-2)68(50-41-32-23-14-5)71(53-44-35-26-17-8)80(77)74-56-59-92-89(74)86)87-83(85)78-63-66(48-39-30-21-12-3)69(51-42-33-24-15-6)72(54-45-36-27-18-9)81(78)75-57-60-93-90(75)87;1-7-13-19-25-31-49-43-58-55-37-40-73-70(55)67-64(61(58)46-52(49)34-28-22-16-10-4)68-66(63-48-54(36-30-24-18-12-6)50(32-26-20-14-8-2)44-59(63)56-38-41-74-71(56)68)69-65(67)62-47-53(35-29-23-17-11-5)51(33-27-21-15-9-3)45-60(62)57-39-42-75-72(57)69;1-4-7-10-13-16-34-19-22-37-40-25-28-55-52(40)49-46(43(37)31-34)50-48(44-32-35(17-14-11-8-5-2)20-23-38(44)41-26-29-56-53(41)50)51-47(49)45-33-36(18-15-12-9-6-3)21-24-39(45)42-27-30-57-54(42)51/h55-63H,10-54H2,1-9H3;37-48H,7-36H2,1-6H3;19-33H,4-18H2,1-3H3
InChIKeyNKZZLBVSVXIRLS-UHFFFAOYSA-N
MW3155.14 g/mol
LogP74.96
Rot. Bonds90

About 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene

10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene (PubChem CID 159810953) has the molecular formula C216H270S9 and a molecular weight of 3155.14 g/mol. Its IUPAC name is 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene.

Molecular Properties

Compound Name10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene
PubChem CID159810953
Molecular FormulaC216H270S9
Molecular Weight3155.14 g/mol
Exact Mass3151.86
IUPAC Name10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene
SMILESCCCCCCc1cc2c(c(CCCCCC)c1CCCCCC)c1ccsc1c1c2c2c3sccc3c3c(CCCCCC)c(CCCCCC)c(CCCCCC)cc3c2c2c3sccc3c3c(CCCCCC)c(CCCCCC)c(CCCCCC)cc3c12.CCCCCCc1cc2c3ccsc3c3c(c2cc1CCCCCC)c1c2sccc2c2cc(CCCCCC)c(CCCCCC)cc2c1c1c2sccc2c2cc(CCCCCC)c(CCCCCC)cc2c31.CCCCCCc1ccc2c3ccsc3c3c(c2c1)c1c2sccc2c2ccc(CCCCCC)cc2c1c1c2sccc2c2ccc(CCCCCC)cc2c31
InChIInChI=1S/C90H126S3.C72H90S3.C54H54S3/c1-10-19-28-37-46-64-61-76-79(70(52-43-34-25-16-7)67(64)49-40-31-22-13-4)73-55-58-91-88(73)85-82(76)86-84(77-62-65(47-38-29-20-11-2)68(50-41-32-23-14-5)71(53-44-35-26-17-8)80(77)74-56-59-92-89(74)86)87-83(85)78-63-66(48-39-30-21-12-3)69(51-42-33-24-15-6)72(54-45-36-27-18-9)81(78)75-57-60-93-90(75)87;1-7-13-19-25-31-49-43-58-55-37-40-73-70(55)67-64(61(58)46-52(49)34-28-22-16-10-4)68-66(63-48-54(36-30-24-18-12-6)50(32-26-20-14-8-2)44-59(63)56-38-41-74-71(56)68)69-65(67)62-47-53(35-29-23-17-11-5)51(33-27-21-15-9-3)45-60(62)57-39-42-75-72(57)69;1-4-7-10-13-16-34-19-22-37-40-25-28-55-52(40)49-46(43(37)31-34)50-48(44-32-35(17-14-11-8-5-2)20-23-38(44)41-26-29-56-53(41)50)51-47(49)45-33-36(18-15-12-9-6-3)21-24-39(45)42-27-30-57-54(42)51/h55-63H,10-54H2,1-9H3;37-48H,7-36H2,1-6H3;19-33H,4-18H2,1-3H3
InChIKeyNKZZLBVSVXIRLS-UHFFFAOYSA-N
XLogP74.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds90
Heavy Atoms225
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003155.14
LogP ≤ 574.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene?
The IUPAC name of 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene (CID 159810953) is 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene.
What is the SMILES notation for 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene?
The canonical SMILES for 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene is CCCCCCc1cc2c(c(CCCCCC)c1CCCCCC)c1ccsc1c1c2c2c3sccc3c3c(CCCCCC)c(CCCCCC)c(CCCCCC)cc3c2c2c3sccc3c3c(CCCCCC)c(CCCCCC)c(CCCCCC)cc3c12.CCCCCCc1cc2c3ccsc3c3c(c2cc1CCCCCC)c1c2sccc2c2cc(CCCCCC)c(CCCCCC)cc2c1c1c2sccc2c2cc(CCCCCC)c(CCCCCC)cc2c31.CCCCCCc1ccc2c3ccsc3c3c(c2c1)c1c2sccc2c2ccc(CCCCCC)cc2c1c1c2sccc2c2ccc(CCCCCC)cc2c31.
What is the InChIKey of 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene?
The InChIKey is NKZZLBVSVXIRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H126S3.C72H90S3.C54H54S3/c1-10-19-28-37-46-64-61-76-79(70(52-43-34-25-16-7)67(64)49-40-31-22-13-4)73-55-58-91-88(73)85-82(76)86-84(77-62-65(47-38-29-20-11-2)68(50-41-32-23-14-5)71(53-44-35-26-17-8)80(77)74-56-59-92-89(74)86)87-83(85)78-63-66(48-39-30-21-12-3)69(51-42-33-24-15-6)72(54-45-36-27-18-9)81(78)75-57-60-93-90(75)87;1-7-13-19-25-31-49-43-58-55-37-40-73-70(55)67-64(61(58)46-52(49)34-28-22-16-10-4)68-66(63-48-54(36-30-24-18-12-6)50(32-26-20-14-8-2)44-59(63)56-38-41-74-71(56)68)69-65(67)62-47-53(35-29-23-17-11-5)51(33-27-21-15-9-3)45-60(62)57-39-42-75-72(57)69;1-4-7-10-13-16-34-19-22-37-40-25-28-55-52(40)49-46(43(37)31-34)50-48(44-32-35(17-14-11-8-5-2)20-23-38(44)41-26-29-56-53(41)50)51-47(49)45-33-36(18-15-12-9-6-3)21-24-39(45)42-27-30-57-54(42)51/h55-63H,10-54H2,1-9H3;37-48H,7-36H2,1-6H3;19-33H,4-18H2,1-3H3.
What are the key properties of 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene?
10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene has a molecular weight of 3155.14 g/mol, XLogP of 74.96, 90 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene is sourced from PubChem (CID 159810953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).