ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C47H46N2O6S6 — CID 59629051

IUPACditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(C(=O)OC(C)(C)C)C(c6ccc(-c7ccc(-c8ccc(C)s8)s7)s6)=C5C(=O)N4C(=O)OC(C)(C)C)s3)s2)s1
InChIInChI=1S/C47H46N2O6S6/c1-9-10-11-12-13-27-15-17-29(57-27)31-19-21-33(59-31)35-23-25-37(61-35)41-39-38(42(50)49(41)45(53)55-47(6,7)8)40(48(43(39)51)44(52)54-46(3,4)5)36-24-22-34(60-36)32-20-18-30(58-32)28-16-14-26(2)56-28/h14-25H,9-13H2,1-8H3
InChIKeyAGWJSONOBLMIAZ-UHFFFAOYSA-N
MW927.29 g/mol
LogP14.83
Rot. Bonds11

About ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 59629051) has the molecular formula C47H46N2O6S6 and a molecular weight of 927.29 g/mol. Its IUPAC name is ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID59629051
Molecular FormulaC47H46N2O6S6
Molecular Weight927.29 g/mol
Exact Mass926.17
IUPAC Nameditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(C(=O)OC(C)(C)C)C(c6ccc(-c7ccc(-c8ccc(C)s8)s7)s6)=C5C(=O)N4C(=O)OC(C)(C)C)s3)s2)s1
InChIInChI=1S/C47H46N2O6S6/c1-9-10-11-12-13-27-15-17-29(57-27)31-19-21-33(59-31)35-23-25-37(61-35)41-39-38(42(50)49(41)45(53)55-47(6,7)8)40(48(43(39)51)44(52)54-46(3,4)5)36-24-22-34(60-36)32-20-18-30(58-32)28-16-14-26(2)56-28/h14-25H,9-13H2,1-8H3
InChIKeyAGWJSONOBLMIAZ-UHFFFAOYSA-N
XLogP14.83
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.29
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate with MolForge

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Related Compounds

CID 59629049
CID 59629049
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CID 121259441
CID 121259441
CID 132234406
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CID 102221341
CID 102221341
CID 102234692
CID 102234692
CID 102492836
CID 102492836
CID 102492837
CID 102492837
CID 139089374
CID 139089374
CID 139212129
CID 139212129
CID 139258427
CID 139258427
CID 162679006
CID 162679006

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 59629051) is ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(C(=O)OC(C)(C)C)C(c6ccc(-c7ccc(-c8ccc(C)s8)s7)s6)=C5C(=O)N4C(=O)OC(C)(C)C)s3)s2)s1.
What is the InChIKey of ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is AGWJSONOBLMIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2O6S6/c1-9-10-11-12-13-27-15-17-29(57-27)31-19-21-33(59-31)35-23-25-37(61-35)41-39-38(42(50)49(41)45(53)55-47(6,7)8)40(48(43(39)51)44(52)54-46(3,4)5)36-24-22-34(60-36)32-20-18-30(58-32)28-16-14-26(2)56-28/h14-25H,9-13H2,1-8H3.
What are the key properties of ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 927.29 g/mol, XLogP of 14.83, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 59629051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).