5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene

C98H156S3 — CID 156682550

About 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene

5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene (PubChem CID 156682550) has the molecular formula C98H156S3 and a molecular weight of 1430.53 g/mol. Its IUPAC name is 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene.

Molecular Properties

• Compound Name: 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene
• PubChem CID: 156682550
• Molecular Formula: C98H156S3
• Molecular Weight: 1430.53 g/mol
• Exact Mass: 1429.14
• IUPAC Name: 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene
• SMILES: CCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2cc(C)sc2-c2ccc3cc4c5c(ccc4cc3c21)-c1sc(-c2ccc(C)s2)cc1C5(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C98H156S3/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-73-97(74-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)89-77-82(6)100-95(89)85-70-68-83-79-88-84(78-87(83)93(85)97)69-71-86-94(88)98(90-80-92(101-96(86)90)91-72-67-81(5)99-91,75-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)76-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h67-72,77-80H,7-66,73-76H2,1-6H3
• InChIKey: FBVKCGALJGQJKJ-UHFFFAOYSA-N
• XLogP: 36.04
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 65
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1430.53
LogP ≤ 5	36.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene?

The IUPAC name of 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene (CID 156682550) is 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene.

What is the SMILES notation for 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene?

The canonical SMILES for 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene is CCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2cc(C)sc2-c2ccc3cc4c5c(ccc4cc3c21)-c1sc(-c2ccc(C)s2)cc1C5(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene?

The InChIKey is FBVKCGALJGQJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H156S3/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-73-97(74-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)89-77-82(6)100-95(89)85-70-68-83-79-88-84(78-87(83)93(85)97)69-71-86-94(88)98(90-80-92(101-96(86)90)91-72-67-81(5)99-91,75-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)76-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h67-72,77-80H,7-66,73-76H2,1-6H3.

What are the key properties of 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene?

5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene has a molecular weight of 1430.53 g/mol, XLogP of 36.04, 65 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene is sourced from PubChem (CID 156682550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).