7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole

C180H218F6N8O4S19 — CID 153302189

About 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole

7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole (PubChem CID 153302189) has the molecular formula C180H218F6N8O4S19 and a molecular weight of 3281.04 g/mol. Its IUPAC name is 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
• PubChem CID: 153302189
• Molecular Formula: C180H218F6N8O4S19
• Molecular Weight: 3281.04 g/mol
• Exact Mass: 3277.17
• IUPAC Name: 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCCCOc1c(-c2ccc(-c3cc(F)c(-c4ccc(C)s4)c4nsnc34)s2)sc(-c2ccc(-c3cc(F)c(-c4ccc(-c5ccc(-c6sc(-c7ccc(-c8ccc(-c9c(F)cc(-c%10ccc(-c%11sc(-c%12ccc(-c%13cc(F)c(-c%14ccc(-c%15sc(-c%16cc(F)c(-c%17cc(CC(CC)CCCC)c(C)s%17)cc%16F)cc%15CC(CC)CCCC)s%14)c%14nsnc%13%14)s%12)c(OCCCCCCCCCCCC)c%11OCCCCCCCCCCCC)s%10)c%10nsnc9%10)s8)s7)c(CCCCCCCCCCCC)c6CCCCCCCCCCCC)s5)s4)c4nsnc34)s2)c1OCCCCCCCCCCCC
• InChI: InChI=1S/C180H218F6N8O4S19/c1-13-23-31-37-43-49-55-61-67-73-81-123-124(82-74-68-62-56-50-44-38-32-24-14-2)176(211-175(123)150-100-91-143(207-150)141-89-93-146(205-141)159-134(184)114-128(163-167(159)192-215-188-163)138-86-97-153(202-138)178-171(196-104-76-70-64-58-52-46-40-34-26-16-4)170(195-103-75-69-63-57-51-45-39-33-25-15-3)177(212-178)152-96-85-137(201-152)127-113-133(183)158(145-84-83-117(11)199-145)166-162(127)187-214-191-166)151-101-92-144(208-151)142-90-94-147(206-142)160-135(185)115-129(164-168(160)193-216-189-164)139-87-98-154(203-139)179-172(197-105-77-71-65-59-53-47-41-35-27-17-5)173(198-106-78-72-66-60-54-48-42-36-28-18-6)180(213-179)155-99-88-140(204-155)130-116-136(186)161(169-165(130)190-217-194-169)148-95-102-149(209-148)174-122(108-120(22-10)80-30-20-8)110-157(210-174)126-112-131(181)125(111-132(126)182)156-109-121(118(12)200-156)107-119(21-9)79-29-19-7/h83-102,109-116,119-120H,13-82,103-108H2,1-12H3
• InChIKey: KFTBWOQABSIKDB-UHFFFAOYSA-N
• XLogP: 67.40
• TPSA: 140.04 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 101
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3281.04
LogP ≤ 5	67.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?

The IUPAC name of 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole (CID 153302189) is 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole.

What is the SMILES notation for 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?

The canonical SMILES for 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole is CCCCCCCCCCCCOc1c(-c2ccc(-c3cc(F)c(-c4ccc(C)s4)c4nsnc34)s2)sc(-c2ccc(-c3cc(F)c(-c4ccc(-c5ccc(-c6sc(-c7ccc(-c8ccc(-c9c(F)cc(-c%10ccc(-c%11sc(-c%12ccc(-c%13cc(F)c(-c%14ccc(-c%15sc(-c%16cc(F)c(-c%17cc(CC(CC)CCCC)c(C)s%17)cc%16F)cc%15CC(CC)CCCC)s%14)c%14nsnc%13%14)s%12)c(OCCCCCCCCCCCC)c%11OCCCCCCCCCCCC)s%10)c%10nsnc9%10)s8)s7)c(CCCCCCCCCCCC)c6CCCCCCCCCCCC)s5)s4)c4nsnc34)s2)c1OCCCCCCCCCCCC.

What is the InChIKey of 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?

The InChIKey is KFTBWOQABSIKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C180H218F6N8O4S19/c1-13-23-31-37-43-49-55-61-67-73-81-123-124(82-74-68-62-56-50-44-38-32-24-14-2)176(211-175(123)150-100-91-143(207-150)141-89-93-146(205-141)159-134(184)114-128(163-167(159)192-215-188-163)138-86-97-153(202-138)178-171(196-104-76-70-64-58-52-46-40-34-26-16-4)170(195-103-75-69-63-57-51-45-39-33-25-15-3)177(212-178)152-96-85-137(201-152)127-113-133(183)158(145-84-83-117(11)199-145)166-162(127)187-214-191-166)151-101-92-144(208-151)142-90-94-147(206-142)160-135(185)115-129(164-168(160)193-216-189-164)139-87-98-154(203-139)179-172(197-105-77-71-65-59-53-47-41-35-27-17-5)173(198-106-78-72-66-60-54-48-42-36-28-18-6)180(213-179)155-99-88-140(204-155)130-116-136(186)161(169-165(130)190-217-194-169)148-95-102-149(209-148)174-122(108-120(22-10)80-30-20-8)110-157(210-174)126-112-131(181)125(111-132(126)182)156-109-121(118(12)200-156)107-119(21-9)79-29-19-7/h83-102,109-116,119-120H,13-82,103-108H2,1-12H3.

What are the key properties of 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?

7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole has a molecular weight of 3281.04 g/mol, XLogP of 67.40, 101 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[3,4-didodecoxy-5-[5-[4-[5-[3-(2-ethylhexyl)-5-[4-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[5-[5-[5-[5-[5-[7-[5-[3,4-didodecoxy-5-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,4-didodecylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 153302189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).