6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene

C96H158N6S6 — CID 100978391

About 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene

6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene (PubChem CID 100978391) has the molecular formula C96H158N6S6 and a molecular weight of 1588.76 g/mol. Its IUPAC name is 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene
• PubChem CID: 100978391
• Molecular Formula: C96H158N6S6
• Molecular Weight: 1588.76 g/mol
• Exact Mass: 1587.09
• IUPAC Name: 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene
• SMILES: CCCCCCCCCCCCSc1cc2c(cc1SCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3[nH]c(n1)c1cc(SCCCCCCCCCCCC)c(SCCCCCCCCCCCC)cc31)c1cc(SCCCCCCCCCCCC)c(SCCCCCCCCCCCC)cc21
• InChI: InChI=1S/C96H158N6S6/c1-7-13-19-25-31-37-43-49-55-61-67-103-85-73-79-80(74-86(85)104-68-62-56-50-44-38-32-26-20-14-8-2)92-97-91(79)100-93-81-75-87(105-69-63-57-51-45-39-33-27-21-15-9-3)88(106-70-64-58-52-46-40-34-28-22-16-10-4)76-82(81)95(98-93)102-96-84-78-90(108-72-66-60-54-48-42-36-30-24-18-12-6)89(77-83(84)94(99-96)101-92)107-71-65-59-53-47-41-35-29-23-17-11-5/h73-78H,7-72H2,1-6H3,(H2,97,98,99,100,101,102)
• InChIKey: FQVGRFXURCOHOK-UHFFFAOYSA-N
• XLogP: 35.39
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 72
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1588.76
LogP ≤ 5	35.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene?

The IUPAC name of 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene (CID 100978391) is 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene.

What is the SMILES notation for 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene?

The canonical SMILES for 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene is CCCCCCCCCCCCSc1cc2c(cc1SCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3[nH]c(n1)c1cc(SCCCCCCCCCCCC)c(SCCCCCCCCCCCC)cc31)c1cc(SCCCCCCCCCCCC)c(SCCCCCCCCCCCC)cc21.

What is the InChIKey of 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene?

The InChIKey is FQVGRFXURCOHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H158N6S6/c1-7-13-19-25-31-37-43-49-55-61-67-103-85-73-79-80(74-86(85)104-68-62-56-50-44-38-32-26-20-14-8-2)92-97-91(79)100-93-81-75-87(105-69-63-57-51-45-39-33-27-21-15-9-3)88(106-70-64-58-52-46-40-34-28-22-16-10-4)76-82(81)95(98-93)102-96-84-78-90(108-72-66-60-54-48-42-36-30-24-18-12-6)89(77-83(84)94(99-96)101-92)107-71-65-59-53-47-41-35-29-23-17-11-5/h73-78H,7-72H2,1-6H3,(H2,97,98,99,100,101,102).

What are the key properties of 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene?

6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene has a molecular weight of 1588.76 g/mol, XLogP of 35.39, 72 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene is sourced from PubChem (CID 100978391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).