5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

C96H152S8 — CID 58084266

About 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (PubChem CID 58084266) has the molecular formula C96H152S8 and a molecular weight of 1562.81 g/mol. Its IUPAC name is 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.

Molecular Properties

• Compound Name: 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
• PubChem CID: 58084266
• Molecular Formula: C96H152S8
• Molecular Weight: 1562.81 g/mol
• Exact Mass: 1560.97
• IUPAC Name: 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
• SMILES: CCCCCCCCCCCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4sc5c(sc6c7sc(C)c(CCCCCCCCCCCCCCCCC)c7sc56)c4CCCCCCCCCCCCCCCCC)cc3CCCCCCCCCCCCCCCCC)s2)s1
• InChI: InChI=1S/C96H152S8/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-79-75-77(5)97-88(79)85-73-71-83(99-85)84-72-74-86(100-84)89-80(68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)76-87(101-89)90-82(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)92-94(102-90)96-95(104-92)93-91(103-96)81(78(6)98-93)69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3/h71-76H,7-70H2,1-6H3
• InChIKey: DXGMTFPDIVXWRG-UHFFFAOYSA-N
• XLogP: 38.58
• TPSA: 0.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 68
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1562.81
LogP ≤ 5	38.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?

The IUPAC name of 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (CID 58084266) is 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.

What is the SMILES notation for 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?

The canonical SMILES for 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is CCCCCCCCCCCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4sc5c(sc6c7sc(C)c(CCCCCCCCCCCCCCCCC)c7sc56)c4CCCCCCCCCCCCCCCCC)cc3CCCCCCCCCCCCCCCCC)s2)s1.

What is the InChIKey of 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?

The InChIKey is DXGMTFPDIVXWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H152S8/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-79-75-77(5)97-88(79)85-73-71-83(99-85)84-72-74-86(100-84)89-80(68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)76-87(101-89)90-82(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)92-94(102-90)96-95(104-92)93-91(103-96)81(78(6)98-93)69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3/h71-76H,7-70H2,1-6H3.

What are the key properties of 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?

5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene has a molecular weight of 1562.81 g/mol, XLogP of 38.58, 68 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is sourced from PubChem (CID 58084266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).