11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene

C80H84N2S14 — CID 102584848

About 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene

11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene (PubChem CID 102584848) has the molecular formula C80H84N2S14 and a molecular weight of 1522.50 g/mol. Its IUPAC name is 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene.

Molecular Properties

• Compound Name: 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene
• PubChem CID: 102584848
• Molecular Formula: C80H84N2S14
• Molecular Weight: 1522.50 g/mol
• Exact Mass: 1520.27
• IUPAC Name: 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene
• SMILES: CCCCCCSC1=C(SCCCCCC)SC(=c2sc3c4nc(c(-c5ccc(C)cc5)c5ccc(s5)c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6ccc(s6)c4-c4ccc(C)cc4)c4sc(=C6SC(SCCCCCC)=C(SCCCCCC)S6)sc5=4)c=3s2)S1
• InChI: InChI=1S/C80H84N2S14/c1-9-13-17-21-45-83-73-74(84-46-22-18-14-10-2)94-79(93-73)77-89-69-65-61(53-33-25-49(5)26-34-53)57-41-43-59(87-57)63(55-37-29-51(7)30-38-55)67-71-72(92-78(91-71)80-95-75(85-47-23-19-15-11-3)76(96-80)86-48-24-20-16-12-4)68(82-67)64(56-39-31-52(8)32-40-56)60-44-42-58(88-60)62(66(81-65)70(69)90-77)54-35-27-50(6)28-36-54/h25-44H,9-24,45-48H2,1-8H3/b61-57-,62-58-,63-59-,64-60-,65-61-,66-62-,67-63-,68-64-
• InChIKey: UTOVGENDPCYQDS-JQADBBASSA-N
• XLogP: 29.09
• TPSA: 25.78 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.50
LogP ≤ 5	29.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene?

The IUPAC name of 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene (CID 102584848) is 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene.

What is the SMILES notation for 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene?

The canonical SMILES for 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene is CCCCCCSC1=C(SCCCCCC)SC(=c2sc3c4nc(c(-c5ccc(C)cc5)c5ccc(s5)c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6ccc(s6)c4-c4ccc(C)cc4)c4sc(=C6SC(SCCCCCC)=C(SCCCCCC)S6)sc5=4)c=3s2)S1.

What is the InChIKey of 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene?

The InChIKey is UTOVGENDPCYQDS-JQADBBASSA-N. The full InChI is InChI=1S/C80H84N2S14/c1-9-13-17-21-45-83-73-74(84-46-22-18-14-10-2)94-79(93-73)77-89-69-65-61(53-33-25-49(5)26-34-53)57-41-43-59(87-57)63(55-37-29-51(7)30-38-55)67-71-72(92-78(91-71)80-95-75(85-47-23-19-15-11-3)76(96-80)86-48-24-20-16-12-4)68(82-67)64(56-39-31-52(8)32-40-56)60-44-42-58(88-60)62(66(81-65)70(69)90-77)54-35-27-50(6)28-36-54/h25-44H,9-24,45-48H2,1-8H3/b61-57-,62-58-,63-59-,64-60-,65-61-,66-62-,67-63-,68-64-.

What are the key properties of 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene?

11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene has a molecular weight of 1522.50 g/mol, XLogP of 29.09, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene is sourced from PubChem (CID 102584848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).