2,5-bis(2-hexyldecyl)-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

C58H94B2N2O6S2 — CID 58420945

IUPAC2,5-bis(2-hexyldecyl)-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
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(B4OC(C)(C)C(C)(C)O4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C58H94B2N2O6S2/c1-13-17-21-25-27-31-35-43(33-29-23-19-15-3)41-61-51(45-37-39-47(69-45)59-65-55(5,6)56(7,8)66-59)49-50(53(61)63)52(46-38-40-48(70-46)60-67-57(9,10)58(11,12)68-60)62(54(49)64)42-44(34-30-24-20-16-4)36-32-28-26-22-18-14-2/h37-40,43-44H,13-36,41-42H2,1-12H3
InChIKeyZGAXNTPASJCOJE-UHFFFAOYSA-N
MW1001.16 g/mol
LogP14.89
Rot. Bonds32

About 2,5-bis(2-hexyldecyl)-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(2-hexyldecyl)-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 58420945) has the molecular formula C58H94B2N2O6S2 and a molecular weight of 1001.16 g/mol. Its IUPAC name is 2,5-bis(2-hexyldecyl)-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 Name2,5-bis(2-hexyldecyl)-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 CID58420945
Molecular FormulaC58H94B2N2O6S2
Molecular Weight1001.16 g/mol
Exact Mass1000.67
IUPAC Name2,5-bis(2-hexyldecyl)-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
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(B4OC(C)(C)C(C)(C)O4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C58H94B2N2O6S2/c1-13-17-21-25-27-31-35-43(33-29-23-19-15-3)41-61-51(45-37-39-47(69-45)59-65-55(5,6)56(7,8)66-59)49-50(53(61)63)52(46-38-40-48(70-46)60-67-57(9,10)58(11,12)68-60)62(54(49)64)42-44(34-30-24-20-16-4)36-32-28-26-22-18-14-2/h37-40,43-44H,13-36,41-42H2,1-12H3
InChIKeyZGAXNTPASJCOJE-UHFFFAOYSA-N
XLogP14.89
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.16
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-hexyldecyl)-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(2-hexyldecyl)-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 58420945) is 2,5-bis(2-hexyldecyl)-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(2-hexyldecyl)-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(2-hexyldecyl)-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 CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(B4OC(C)(C)C(C)(C)O4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of 2,5-bis(2-hexyldecyl)-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 ZGAXNTPASJCOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H94B2N2O6S2/c1-13-17-21-25-27-31-35-43(33-29-23-19-15-3)41-61-51(45-37-39-47(69-45)59-65-55(5,6)56(7,8)66-59)49-50(53(61)63)52(46-38-40-48(70-46)60-67-57(9,10)58(11,12)68-60)62(54(49)64)42-44(34-30-24-20-16-4)36-32-28-26-22-18-14-2/h37-40,43-44H,13-36,41-42H2,1-12H3.
What are the key properties of 2,5-bis(2-hexyldecyl)-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(2-hexyldecyl)-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 1001.16 g/mol, XLogP of 14.89, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-hexyldecyl)-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 58420945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).