3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

C150H182Cl2F2O4S16 — CID 170253959

About 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 170253959) has the molecular formula C150H182Cl2F2O4S16 and a molecular weight of 2671.08 g/mol. Its IUPAC name is 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

• Compound Name: 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
• PubChem CID: 170253959
• Molecular Formula: C150H182Cl2F2O4S16
• Molecular Weight: 2671.08 g/mol
• Exact Mass: 2666.89
• IUPAC Name: 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
• SMILES: CCCCC(CC)Cc1sc(-c2c3cc(C(C)(C)C)sc3c(-c3cc(F)c(CC(CC)CCCC)s3)c3cc(-c4ccc(-c5sc(-c6ccc(C(C)(C)C(C)(C)c7cc8c(-c9cc(Cl)c(CC(CC)CCCC)s9)c9sc(-c%10ccc(-c%11sc(-c%12ccc(C(C)(C)C)s%12)c%12c%11C(=O)c%11c(CC(CC)CCCC)sc(CC(CC)CCCC)c%11C%12=O)s%10)cc9c(-c9cc(Cl)c(CC(CC)CCCC)s9)c8s7)s6)c6c5C(=O)c5c(CC(CC)CCCC)sc(CC(CC)CCCC)c5C6=O)s4)sc23)cc1F
• InChI: InChI=1S/C150H182Cl2F2O4S16/c1-27-43-51-83(35-9)67-105-95(151)79-115(161-105)123-91-75-109(99-59-61-101(159-99)143-131-133(145(173-143)103-63-65-119(167-103)147(17,18)19)137(157)129-113(73-89(41-15)57-49-33-7)165-111(127(129)135(131)155)71-87(39-13)55-47-31-5)169-139(91)125(116-80-96(152)106(162-116)68-84(36-10)52-44-28-2)94-78-122(172-142(94)123)150(25,26)149(23,24)120-66-64-104(168-120)146-134-132(136(156)128-112(72-88(40-14)56-48-32-6)166-114(130(128)138(134)158)74-90(42-16)58-50-34-8)144(174-146)102-62-60-100(160-102)110-76-92-124(117-81-97(153)107(163-117)69-85(37-11)53-45-29-3)141-93(77-121(171-141)148(20,21)22)126(140(92)170-110)118-82-98(154)108(164-118)70-86(38-12)54-46-30-4/h59-66,75-90H,27-58,67-74H2,1-26H3
• InChIKey: DIXYUABTAQQHKI-UHFFFAOYSA-N
• XLogP: 55.01
• TPSA: 68.28 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 61
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2671.08
LogP ≤ 5	55.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?

The IUPAC name of 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (CID 170253959) is 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.

What is the SMILES notation for 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?

The canonical SMILES for 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1sc(-c2c3cc(C(C)(C)C)sc3c(-c3cc(F)c(CC(CC)CCCC)s3)c3cc(-c4ccc(-c5sc(-c6ccc(C(C)(C)C(C)(C)c7cc8c(-c9cc(Cl)c(CC(CC)CCCC)s9)c9sc(-c%10ccc(-c%11sc(-c%12ccc(C(C)(C)C)s%12)c%12c%11C(=O)c%11c(CC(CC)CCCC)sc(CC(CC)CCCC)c%11C%12=O)s%10)cc9c(-c9cc(Cl)c(CC(CC)CCCC)s9)c8s7)s6)c6c5C(=O)c5c(CC(CC)CCCC)sc(CC(CC)CCCC)c5C6=O)s4)sc23)cc1F.

What is the InChIKey of 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?

The InChIKey is DIXYUABTAQQHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C150H182Cl2F2O4S16/c1-27-43-51-83(35-9)67-105-95(151)79-115(161-105)123-91-75-109(99-59-61-101(159-99)143-131-133(145(173-143)103-63-65-119(167-103)147(17,18)19)137(157)129-113(73-89(41-15)57-49-33-7)165-111(127(129)135(131)155)71-87(39-13)55-47-31-5)169-139(91)125(116-80-96(152)106(162-116)68-84(36-10)52-44-28-2)94-78-122(172-142(94)123)150(25,26)149(23,24)120-66-64-104(168-120)146-134-132(136(156)128-112(72-88(40-14)56-48-32-6)166-114(130(128)138(134)158)74-90(42-16)58-50-34-8)144(174-146)102-62-60-100(160-102)110-76-92-124(117-81-97(153)107(163-117)69-85(37-11)53-45-29-3)141-93(77-121(171-141)148(20,21)22)126(140(92)170-110)118-82-98(154)108(164-118)70-86(38-12)54-46-30-4/h59-66,75-90H,27-58,67-74H2,1-26H3.

What are the key properties of 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?

3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 2671.08 g/mol, XLogP of 55.01, 61 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 170253959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).