octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate

C68H83F2N3O4S6 — CID 158942578

About octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate

octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate (PubChem CID 158942578) has the molecular formula C68H83F2N3O4S6 and a molecular weight of 1236.83 g/mol. Its IUPAC name is octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate
• PubChem CID: 158942578
• Molecular Formula: C68H83F2N3O4S6
• Molecular Weight: 1236.83 g/mol
• Exact Mass: 1235.47
• IUPAC Name: octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate
• SMILES: CCCCCCCCOC(=O)c1ccc(-c2c3cc(-c4ccc(-c5c(F)c(F)c(-c6ccc(C)s6)c6nn(CC(CCCCCC)CCCCCCCC)nc56)s4)sc3c(-c3ccc(C(=O)OCCCCCCCC)s3)c3cc(C)sc23)s1
• InChI: InChI=1S/C68H83F2N3O4S6/c1-7-11-15-19-22-26-30-46(29-25-18-14-10-4)43-73-71-63-59(52-32-31-44(5)78-52)61(69)62(70)60(64(63)72-73)53-34-33-49(80-53)56-42-48-58(51-36-38-55(82-51)68(75)77-40-28-24-21-17-13-9-3)65-47(41-45(6)79-65)57(66(48)83-56)50-35-37-54(81-50)67(74)76-39-27-23-20-16-12-8-2/h31-38,41-42,46H,7-30,39-40,43H2,1-6H3
• InChIKey: DZMONCZSEOFXBK-UHFFFAOYSA-N
• XLogP: 23.71
• TPSA: 83.31 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.83
LogP ≤ 5	23.71
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 octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate?

The IUPAC name of octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate (CID 158942578) is octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate.

What is the SMILES notation for octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate?

The canonical SMILES for octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate is CCCCCCCCOC(=O)c1ccc(-c2c3cc(-c4ccc(-c5c(F)c(F)c(-c6ccc(C)s6)c6nn(CC(CCCCCC)CCCCCCCC)nc56)s4)sc3c(-c3ccc(C(=O)OCCCCCCCC)s3)c3cc(C)sc23)s1.

What is the InChIKey of octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate?

The InChIKey is DZMONCZSEOFXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H83F2N3O4S6/c1-7-11-15-19-22-26-30-46(29-25-18-14-10-4)43-73-71-63-59(52-32-31-44(5)78-52)61(69)62(70)60(64(63)72-73)53-34-33-49(80-53)56-42-48-58(51-36-38-55(82-51)68(75)77-40-28-24-21-17-13-9-3)65-47(41-45(6)79-65)57(66(48)83-56)50-35-37-54(81-50)67(74)76-39-27-23-20-16-12-8-2/h31-38,41-42,46H,7-30,39-40,43H2,1-6H3.

What are the key properties of octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate?

octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate has a molecular weight of 1236.83 g/mol, XLogP of 23.71, 35 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate is sourced from PubChem (CID 158942578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).