4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene

C80H100F2N2S8 — CID 176851345

About 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene

4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene (PubChem CID 176851345) has the molecular formula C80H100F2N2S8 and a molecular weight of 1384.23 g/mol. Its IUPAC name is 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene.

Molecular Properties

• Compound Name: 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
• PubChem CID: 176851345
• Molecular Formula: C80H100F2N2S8
• Molecular Weight: 1384.23 g/mol
• Exact Mass: 1382.56
• IUPAC Name: 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
• SMILES: CCCCCCC(CCCC)Cc1cc(-c2cc3c4nccnc4c4cc(-c5cc(CC(CCCC)CCCCCC)c(-c6cc7c(-c8cc(F)c(CC(CC)CCCC)s8)c8sc(C)cc8c(-c8cc(F)c(CC(CC)CCCC)s8)c7s6)s5)sc4c3s2)sc1C
• InChI: InChI=1S/C80H100F2N2S8/c1-11-19-25-27-33-53(31-23-15-5)38-55-42-65(86-50(55)10)67-45-59-74-75(84-36-35-83-74)60-46-68(91-80(60)79(59)90-67)66-43-56(39-54(32-24-16-6)34-28-26-20-12-2)76(89-66)71-44-58-73(70-48-62(82)64(88-70)41-52(18-8)30-22-14-4)77-57(37-49(9)85-77)72(78(58)92-71)69-47-61(81)63(87-69)40-51(17-7)29-21-13-3/h35-37,42-48,51-54H,11-34,38-41H2,1-10H3
• InChIKey: HXKAYKXKZIDNAL-UHFFFAOYSA-N
• XLogP: 30.12
• TPSA: 25.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1384.23
LogP ≤ 5	30.12
H-Bond Donors ≤ 5	0
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 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene?

The IUPAC name of 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene (CID 176851345) is 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene.

What is the SMILES notation for 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene?

The canonical SMILES for 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene is CCCCCCC(CCCC)Cc1cc(-c2cc3c4nccnc4c4cc(-c5cc(CC(CCCC)CCCCCC)c(-c6cc7c(-c8cc(F)c(CC(CC)CCCC)s8)c8sc(C)cc8c(-c8cc(F)c(CC(CC)CCCC)s8)c7s6)s5)sc4c3s2)sc1C.

What is the InChIKey of 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene?

The InChIKey is HXKAYKXKZIDNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H100F2N2S8/c1-11-19-25-27-33-53(31-23-15-5)38-55-42-65(86-50(55)10)67-45-59-74-75(84-36-35-83-74)60-46-68(91-80(60)79(59)90-67)66-43-56(39-54(32-24-16-6)34-28-26-20-12-2)76(89-66)71-44-58-73(70-48-62(82)64(88-70)41-52(18-8)30-22-14-4)77-57(37-49(9)85-77)72(78(58)92-71)69-47-61(81)63(87-69)40-51(17-7)29-21-13-3/h35-37,42-48,51-54H,11-34,38-41H2,1-10H3.

What are the key properties of 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene?

4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene has a molecular weight of 1384.23 g/mol, XLogP of 30.12, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene is sourced from PubChem (CID 176851345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).