4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C136H207F2N5S8 — CID 159659118

About 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole

4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 159659118) has the molecular formula C136H207F2N5S8 and a molecular weight of 2206.72 g/mol. Its IUPAC name is 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 159659118
• Molecular Formula: C136H207F2N5S8
• Molecular Weight: 2206.72 g/mol
• Exact Mass: 2204.41
• IUPAC Name: 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCC(CCCCCCCC)CC1=C(c2cc(C)c(-c3sc(C)cc3C)s2)CC(c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(C)s3)c3nn(CCC)nc23)=C1.CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2ccc(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4cc(C)c(-c5sc(C)cc5C)s4)s3)c3nsnc23)sc1C
• InChI: InChI=1S/C70H107F2N3S3.C66H100N2S5/c1-10-15-19-23-27-29-33-37-40-55(39-35-31-25-21-17-12-3)46-57-50-62(77-54(57)9)64-66(72)65(71)63(67-68(64)74-75(73-67)43-14-5)59-48-58(60(49-59)61-45-52(7)70(78-61)69-51(6)44-53(8)76-69)47-56(41-36-32-26-22-18-13-4)42-38-34-30-28-24-20-16-11-2;1-9-13-17-21-25-27-31-35-38-53(37-33-29-23-19-15-11-3)45-55-47-59(70-52(55)8)57-41-42-58(63-62(57)67-73-68-63)60-48-56(66(71-60)61-44-50(6)65(72-61)64-49(5)43-51(7)69-64)46-54(39-34-30-24-20-16-12-4)40-36-32-28-26-22-18-14-10-2/h44-45,48,50,55-56H,10-43,46-47,49H2,1-9H3;41-44,47-48,53-54H,9-40,45-46H2,1-8H3
• InChIKey: MSOJTSMHBOKIHF-UHFFFAOYSA-N
• XLogP: 49.56
• TPSA: 56.49 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 82
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2206.72
LogP ≤ 5	49.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 159659118) is 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)CC1=C(c2cc(C)c(-c3sc(C)cc3C)s2)CC(c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(C)s3)c3nn(CCC)nc23)=C1.CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2ccc(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4cc(C)c(-c5sc(C)cc5C)s4)s3)c3nsnc23)sc1C.

What is the InChIKey of 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is MSOJTSMHBOKIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H107F2N3S3.C66H100N2S5/c1-10-15-19-23-27-29-33-37-40-55(39-35-31-25-21-17-12-3)46-57-50-62(77-54(57)9)64-66(72)65(71)63(67-68(64)74-75(73-67)43-14-5)59-48-58(60(49-59)61-45-52(7)70(78-61)69-51(6)44-53(8)76-69)47-56(41-36-32-26-22-18-13-4)42-38-34-30-28-24-20-16-11-2;1-9-13-17-21-25-27-31-35-38-53(37-33-29-23-19-15-11-3)45-55-47-59(70-52(55)8)57-41-42-58(63-62(57)67-73-68-63)60-48-56(66(71-60)61-44-50(6)65(72-61)64-49(5)43-51(7)69-64)46-54(39-34-30-24-20-16-12-4)40-36-32-28-26-22-18-14-10-2/h44-45,48,50,55-56H,10-43,46-47,49H2,1-9H3;41-44,47-48,53-54H,9-40,45-46H2,1-8H3.

What are the key properties of 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?

4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 2206.72 g/mol, XLogP of 49.56, 82 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 159659118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).