3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione

C58H71N5O2S7 — CID 126653591

About 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione

3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 126653591) has the molecular formula C58H71N5O2S7 and a molecular weight of 1094.71 g/mol. Its IUPAC name is 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 126653591
• Molecular Formula: C58H71N5O2S7
• Molecular Weight: 1094.71 g/mol
• Exact Mass: 1093.37
• IUPAC Name: 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCCCCCN1C(=O)c2c(C)sc(-c3cnc(-c4c5nc(-c6ccc(CCC(C)CCCC(C)C)s6)sc5c(-c5ncc(C)s5)c5nc(-c6ccc(CCC(C)CCCC(C)C)s6)sc45)s3)c2C1=O
• InChI: InChI=1S/C58H71N5O2S7/c1-10-11-12-13-14-15-30-63-57(64)44-38(9)67-50(45(44)58(63)65)43-32-60-56(70-43)47-49-51(71-54(62-49)42-29-27-40(69-42)25-23-36(7)21-17-19-34(4)5)46(55-59-31-37(8)66-55)48-52(47)72-53(61-48)41-28-26-39(68-41)24-22-35(6)20-16-18-33(2)3/h26-29,31-36H,10-25,30H2,1-9H3
• InChIKey: HPIMSXTUUYIWNW-UHFFFAOYSA-N
• XLogP: 19.70
• TPSA: 88.94 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.71
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione (CID 126653591) is 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione.

What is the SMILES notation for 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?

The canonical SMILES for 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)c2c(C)sc(-c3cnc(-c4c5nc(-c6ccc(CCC(C)CCCC(C)C)s6)sc5c(-c5ncc(C)s5)c5nc(-c6ccc(CCC(C)CCCC(C)C)s6)sc45)s3)c2C1=O.

What is the InChIKey of 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?

The InChIKey is HPIMSXTUUYIWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H71N5O2S7/c1-10-11-12-13-14-15-30-63-57(64)44-38(9)67-50(45(44)58(63)65)43-32-60-56(70-43)47-49-51(71-54(62-49)42-29-27-40(69-42)25-23-36(7)21-17-19-34(4)5)46(55-59-31-37(8)66-55)48-52(47)72-53(61-48)41-28-26-39(68-41)24-22-35(6)20-16-18-33(2)3/h26-29,31-36H,10-25,30H2,1-9H3.

What are the key properties of 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?

3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 1094.71 g/mol, XLogP of 19.70, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,6-bis[5-(3,7-dimethyloctyl)thiophen-2-yl]-8-(5-methyl-1,3-thiazol-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]-1,3-thiazol-5-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 126653591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).