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

C80H120S8 — CID 58084273

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

4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (PubChem CID 58084273) has the molecular formula C80H120S8 and a molecular weight of 1338.38 g/mol. Its IUPAC name is 4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-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: 4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
• PubChem CID: 58084273
• Molecular Formula: C80H120S8
• Molecular Weight: 1338.38 g/mol
• Exact Mass: 1336.72
• IUPAC Name: 4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
• SMILES: CCCCCCCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4sc5c(sc6c7sc(C)c(CCCCCCCCCCCCC)c7sc56)c4CCCCCCCCCCCCC)cc3CCCCCCCCCCCCC)s2)s1
• InChI: InChI=1S/C80H120S8/c1-7-11-15-19-23-27-31-35-39-43-47-51-63-59-61(5)81-72(63)69-57-55-67(83-69)68-56-58-70(84-68)73-64(52-48-44-40-36-32-28-24-20-16-12-8-2)60-71(85-73)74-66(54-50-46-42-38-34-30-26-22-18-14-10-4)76-78(86-74)80-79(88-76)77-75(87-80)65(62(6)82-77)53-49-45-41-37-33-29-25-21-17-13-9-3/h55-60H,7-54H2,1-6H3
• InChIKey: ALCDDTKAQQANEF-UHFFFAOYSA-N
• XLogP: 32.34
• TPSA: 0.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.38
LogP ≤ 5	32.34
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 4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-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 4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (CID 58084273) is 4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-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 4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-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 4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is CCCCCCCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4sc5c(sc6c7sc(C)c(CCCCCCCCCCCCC)c7sc56)c4CCCCCCCCCCCCC)cc3CCCCCCCCCCCCC)s2)s1.

What is the InChIKey of 4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-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 ALCDDTKAQQANEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H120S8/c1-7-11-15-19-23-27-31-35-39-43-47-51-63-59-61(5)81-72(63)69-57-55-67(83-69)68-56-58-70(84-68)73-64(52-48-44-40-36-32-28-24-20-16-12-8-2)60-71(85-73)74-66(54-50-46-42-38-34-30-26-22-18-14-10-4)76-78(86-74)80-79(88-76)77-75(87-80)65(62(6)82-77)53-49-45-41-37-33-29-25-21-17-13-9-3/h55-60H,7-54H2,1-6H3.

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

4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-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 1338.38 g/mol, XLogP of 32.34, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-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 58084273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).