2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C72H122B2N2O6S2 — CID 122231608

About 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 122231608) has the molecular formula C72H122B2N2O6S2 and a molecular weight of 1197.53 g/mol. Its IUPAC name is 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 122231608
• Molecular Formula: C72H122B2N2O6S2
• Molecular Weight: 1197.53 g/mol
• Exact Mass: 1196.89
• IUPAC Name: 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCC(CCCCCCCCCC)CCN1C(=O)C2=C(c3ccc(B4OC(C)(C)C(C)(C)O4)s3)N(CCC(CCCCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(B2OC(C)(C)C(C)(C)O2)s1
• InChI: InChI=1S/C72H122B2N2O6S2/c1-13-17-21-25-29-33-37-41-45-57(46-42-38-34-30-26-22-18-14-2)53-55-75-65(59-49-51-61(83-59)73-79-69(5,6)70(7,8)80-73)63-64(67(75)77)66(60-50-52-62(84-60)74-81-71(9,10)72(11,12)82-74)76(68(63)78)56-54-58(47-43-39-35-31-27-23-19-15-3)48-44-40-36-32-28-24-20-16-4/h49-52,57-58H,13-48,53-56H2,1-12H3
• InChIKey: DQZHQGXTIDIQQC-UHFFFAOYSA-N
• XLogP: 20.35
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.53
LogP ≤ 5	20.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 122231608) is 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCCCC)CCN1C(=O)C2=C(c3ccc(B4OC(C)(C)C(C)(C)O4)s3)N(CCC(CCCCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(B2OC(C)(C)C(C)(C)O2)s1.

What is the InChIKey of 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is DQZHQGXTIDIQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H122B2N2O6S2/c1-13-17-21-25-29-33-37-41-45-57(46-42-38-34-30-26-22-18-14-2)53-55-75-65(59-49-51-61(83-59)73-79-69(5,6)70(7,8)80-73)63-64(67(75)77)66(60-50-52-62(84-60)74-81-71(9,10)72(11,12)82-74)76(68(63)78)56-54-58(47-43-39-35-31-27-23-19-15-3)48-44-40-36-32-28-24-20-16-4/h49-52,57-58H,13-48,53-56H2,1-12H3.

What are the key properties of 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1197.53 g/mol, XLogP of 20.35, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 122231608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).