5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole

C104H104F2N4S10 — CID 122400146

About 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole

5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole (PubChem CID 122400146) has the molecular formula C104H104F2N4S10 and a molecular weight of 1768.67 g/mol. Its IUPAC name is 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole
• PubChem CID: 122400146
• Molecular Formula: C104H104F2N4S10
• Molecular Weight: 1768.67 g/mol
• Exact Mass: 1766.54
• IUPAC Name: 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole
• SMILES: CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5cc(-c6c(F)cc(-c7cc8sc(CCCCCC)cc8s7)c7nsnc67)sc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc(-c4c(F)cc(-c5cc6sc(CCCCCC)cc6s5)c5nsnc45)sc23)cc1
• InChI: InChI=1S/C104H104F2N4S10/c1-7-13-19-25-31-63-37-45-67(46-38-63)103(68-47-39-64(40-48-68)32-26-20-14-8-2)77-55-74-78(56-73(77)99-93(103)101-89(117-99)61-87(115-101)91-79(105)57-75(95-97(91)109-119-107-95)81-59-85-83(113-81)53-71(111-85)35-29-23-17-11-5)104(69-49-41-65(42-50-69)33-27-21-15-9-3,70-51-43-66(44-52-70)34-28-22-16-10-4)94-100(74)118-90-62-88(116-102(90)94)92-80(106)58-76(96-98(92)110-120-108-96)82-60-86-84(114-82)54-72(112-86)36-30-24-18-12-6/h37-62H,7-36H2,1-6H3
• InChIKey: XKVCROPLXJMOQT-UHFFFAOYSA-N
• XLogP: 35.21
• TPSA: 51.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.67
LogP ≤ 5	35.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole?

The IUPAC name of 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole (CID 122400146) is 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole.

What is the SMILES notation for 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole?

The canonical SMILES for 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5cc(-c6c(F)cc(-c7cc8sc(CCCCCC)cc8s7)c7nsnc67)sc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc(-c4c(F)cc(-c5cc6sc(CCCCCC)cc6s5)c5nsnc45)sc23)cc1.

What is the InChIKey of 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole?

The InChIKey is XKVCROPLXJMOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H104F2N4S10/c1-7-13-19-25-31-63-37-45-67(46-38-63)103(68-47-39-64(40-48-68)32-26-20-14-8-2)77-55-74-78(56-73(77)99-93(103)101-89(117-99)61-87(115-101)91-79(105)57-75(95-97(91)109-119-107-95)81-59-85-83(113-81)53-71(111-85)35-29-23-17-11-5)104(69-49-41-65(42-50-69)33-27-21-15-9-3,70-51-43-66(44-52-70)34-28-22-16-10-4)94-100(74)118-90-62-88(116-102(90)94)92-80(106)58-76(96-98(92)110-120-108-96)82-60-86-84(114-82)54-72(112-86)36-30-24-18-12-6/h37-62H,7-36H2,1-6H3.

What are the key properties of 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole?

5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole has a molecular weight of 1768.67 g/mol, XLogP of 35.21, 38 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 122400146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).