12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene

C112H138N8O8S24 — CID 134915890

About 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene

12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene (PubChem CID 134915890) has the molecular formula C112H138N8O8S24 and a molecular weight of 2493.99 g/mol. Its IUPAC name is 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene.

Molecular Properties

• Compound Name: 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene
• PubChem CID: 134915890
• Molecular Formula: C112H138N8O8S24
• Molecular Weight: 2493.99 g/mol
• Exact Mass: 2490.39
• IUPAC Name: 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene
• SMILES: CCCCCSC1SC(=C2SC3=C(COCc4cc5c(cc4COC3)-c3nc-5nc4[nH]c(nc5nc(nc6[nH]c(n3)c3cc7c(cc63)COCC3=C(COC7)SC(=C6SC(SCCCCC)C(SCCCCC)S6)S3)-c3cc6c(cc3-5)COCC3=C(COC6)SC(=C5SC(SCCCCC)C(SCCCCC)S5)S3)c3cc5c(cc43)COCC3=C(COC5)SC(=C4SC(SCCCCC)C(SCCCCC)S4)S3)S2)SC1SCCCCC
• InChI: InChI=1S/C112H138N8O8S24/c1-9-17-25-33-129-97-98(130-34-26-18-10-2)146-109(145-97)105-137-81-57-121-49-65-41-73-74(42-66(65)50-122-58-82(81)138-105)90-113-89(73)117-91-75-43-67-51-123-59-83-85(141-106(139-83)110-147-99(131-35-27-19-11-3)100(148-110)132-36-28-20-12-4)61-125-53-69(67)45-77(75)93(114-91)119-95-79-47-71-55-127-63-87-88(144-108(143-87)112-151-103(135-39-31-23-15-7)104(152-112)136-40-32-24-16-8)64-128-56-72(71)48-80(79)96(116-95)120-94-78-46-70-54-126-62-86-84(60-124-52-68(70)44-76(78)92(115-94)118-90)140-107(142-86)111-149-101(133-37-29-21-13-5)102(150-111)134-38-30-22-14-6/h41-48,97-104H,9-40,49-64H2,1-8H3,(H2,113,114,115,116,117,118,119,120)
• InChIKey: BYJJHPJCSJXERW-UHFFFAOYSA-N
• XLogP: 38.25
• TPSA: 182.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 40
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2493.99
LogP ≤ 5	38.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene?

The IUPAC name of 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene (CID 134915890) is 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene.

What is the SMILES notation for 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene?

The canonical SMILES for 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene is CCCCCSC1SC(=C2SC3=C(COCc4cc5c(cc4COC3)-c3nc-5nc4[nH]c(nc5nc(nc6[nH]c(n3)c3cc7c(cc63)COCC3=C(COC7)SC(=C6SC(SCCCCC)C(SCCCCC)S6)S3)-c3cc6c(cc3-5)COCC3=C(COC6)SC(=C5SC(SCCCCC)C(SCCCCC)S5)S3)c3cc5c(cc43)COCC3=C(COC5)SC(=C4SC(SCCCCC)C(SCCCCC)S4)S3)S2)SC1SCCCCC.

What is the InChIKey of 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene?

The InChIKey is BYJJHPJCSJXERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H138N8O8S24/c1-9-17-25-33-129-97-98(130-34-26-18-10-2)146-109(145-97)105-137-81-57-121-49-65-41-73-74(42-66(65)50-122-58-82(81)138-105)90-113-89(73)117-91-75-43-67-51-123-59-83-85(141-106(139-83)110-147-99(131-35-27-19-11-3)100(148-110)132-36-28-20-12-4)61-125-53-69(67)45-77(75)93(114-91)119-95-79-47-71-55-127-63-87-88(144-108(143-87)112-151-103(135-39-31-23-15-7)104(152-112)136-40-32-24-16-8)64-128-56-72(71)48-80(79)96(116-95)120-94-78-46-70-54-126-62-86-84(60-124-52-68(70)44-76(78)92(115-94)118-90)140-107(142-86)111-149-101(133-37-29-21-13-5)102(150-111)134-38-30-22-14-6/h41-48,97-104H,9-40,49-64H2,1-8H3,(H2,113,114,115,116,117,118,119,120).

What are the key properties of 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene?

12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene has a molecular weight of 2493.99 g/mol, XLogP of 38.25, 40 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 12,32,52,72-tetrakis[4,5-bis(pentylsulfanyl)-1,3-dithiolan-2-ylidene]-8,16,28,36,48,56,68,76-octaoxa-11,13,31,33,51,53,71,73-octathia-2,22,42,62,81,82,83,84-octazaheptadecacyclo[61.17.1.13,21.123,41.143,61.04,20.06,18.010,14.024,40.026,38.030,34.044,60.046,58.050,54.064,80.066,78.070,74]tetraoctaconta-1,3,5,10(14),18,20,22,24(40),25,30(34),38,41(83),42,44(60),45,50(54),58,61,63(81),64(80),65,70(74),78-tricosaene is sourced from PubChem (CID 134915890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).