3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine

C64H82F2N4S6 — CID 126653587

About 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine

3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 126653587) has the molecular formula C64H82F2N4S6 and a molecular weight of 1137.79 g/mol. Its IUPAC name is 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

• Compound Name: 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine
• PubChem CID: 126653587
• Molecular Formula: C64H82F2N4S6
• Molecular Weight: 1137.79 g/mol
• Exact Mass: 1136.48
• IUPAC Name: 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine
• SMILES: [H]/N=C1/C(c2ccc(-c3c4nc(-c5ccc(CC(CCCCCC)CCCCCCCC)s5)sc4c(-c4ccc(C)s4)c4nc(-c5ccc(CC(CCCCCC)CCCCCCCC)s5)sc34)s2)=C(F)C(F)=C(C)/C1=N\[H]
• InChI: InChI=1S/C64H82F2N4S6/c1-7-11-15-19-21-25-29-43(27-23-17-13-9-3)39-45-32-35-50(72-45)63-69-59-53(48-34-31-41(5)71-48)61-60(54(62(59)76-63)49-38-37-47(74-49)52-56(66)55(65)42(6)57(67)58(52)68)70-64(75-61)51-36-33-46(73-51)40-44(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h31-38,43-44,67-68H,7-30,39-40H2,1-6H3/b67-57+,68-58-
• InChIKey: PXZBXNCFDHDJJI-YONIYWCBSA-N
• XLogP: 23.87
• TPSA: 73.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.79
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine?

The IUPAC name of 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine (CID 126653587) is 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine.

What is the SMILES notation for 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine?

The canonical SMILES for 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C(c2ccc(-c3c4nc(-c5ccc(CC(CCCCCC)CCCCCCCC)s5)sc4c(-c4ccc(C)s4)c4nc(-c5ccc(CC(CCCCCC)CCCCCCCC)s5)sc34)s2)=C(F)C(F)=C(C)/C1=N\[H].

What is the InChIKey of 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine?

The InChIKey is PXZBXNCFDHDJJI-YONIYWCBSA-N. The full InChI is InChI=1S/C64H82F2N4S6/c1-7-11-15-19-21-25-29-43(27-23-17-13-9-3)39-45-32-35-50(72-45)63-69-59-53(48-34-31-41(5)71-48)61-60(54(62(59)76-63)49-38-37-47(74-49)52-56(66)55(65)42(6)57(67)58(52)68)70-64(75-61)51-36-33-46(73-51)40-44(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h31-38,43-44,67-68H,7-30,39-40H2,1-6H3/b67-57+,68-58-.

What are the key properties of 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine?

3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 1137.79 g/mol, XLogP of 23.87, 33 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 126653587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).