2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole

C60H72N8O4S12 — CID 101430704

About 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole

2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole (PubChem CID 101430704) has the molecular formula C60H72N8O4S12 and a molecular weight of 1354.09 g/mol. Its IUPAC name is 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole
• PubChem CID: 101430704
• Molecular Formula: C60H72N8O4S12
• Molecular Weight: 1354.09 g/mol
• Exact Mass: 1352.23
• IUPAC Name: 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole
• SMILES: CC(C)(C)c1cc2c(OCCCSc3nncs3)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCCSc1nncs1)Sc1cc(C(C)(C)C)cc(c1OCCCSc1nncs1)Sc1cc(C(C)(C)C)cc(c1OCCCSc1nncs1)S2
• InChI: InChI=1S/C60H72N8O4S12/c1-57(2,3)37-25-41-49(69-17-13-21-73-53-65-61-33-77-53)42(26-37)82-44-28-39(59(7,8)9)30-46(51(44)71-19-15-23-75-55-67-63-35-79-55)84-48-32-40(60(10,11)12)31-47(52(48)72-20-16-24-76-56-68-64-36-80-56)83-45-29-38(58(4,5)6)27-43(81-41)50(45)70-18-14-22-74-54-66-62-34-78-54/h25-36H,13-24H2,1-12H3
• InChIKey: POYRVKSGXQMNEC-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 140.04 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.09
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole?

The IUPAC name of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole (CID 101430704) is 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole?

The canonical SMILES for 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole is CC(C)(C)c1cc2c(OCCCSc3nncs3)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCCSc1nncs1)Sc1cc(C(C)(C)C)cc(c1OCCCSc1nncs1)Sc1cc(C(C)(C)C)cc(c1OCCCSc1nncs1)S2.

What is the InChIKey of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole?

The InChIKey is POYRVKSGXQMNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N8O4S12/c1-57(2,3)37-25-41-49(69-17-13-21-73-53-65-61-33-77-53)42(26-37)82-44-28-39(59(7,8)9)30-46(51(44)71-19-15-23-75-55-67-63-35-79-55)84-48-32-40(60(10,11)12)31-47(52(48)72-20-16-24-76-56-68-64-36-80-56)83-45-29-38(58(4,5)6)27-43(81-41)50(45)70-18-14-22-74-54-66-62-34-78-54/h25-36H,13-24H2,1-12H3.

What are the key properties of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole?

2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 1354.09 g/mol, XLogP of 19.45, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]propylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 101430704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).