ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C53H64N4O12S3Si — CID 122385816

IUPACditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)[Si](c1cc(C2=C3C(=O)N(C(=O)OC(C)(C)C)C(c4cccs4)=C3C(=O)N2C(=O)OC(C)(C)C)sc1C1=C2C(=O)N(C(=O)OC(C)(C)C)C(c3cccs3)=C2C(=O)N1C(=O)OC(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C53H64N4O12S3Si/c1-26(2)73(27(3)4,28(5)6)32-25-31(39-34-33(42(58)56(39)48(64)68-52(13,14)15)37(29-21-19-23-70-29)54(43(34)59)46(62)66-50(7,8)9)72-41(32)40-36-35(44(60)57(40)49(65)69-53(16,17)18)38(30-22-20-24-71-30)55(45(36)61)47(63)67-51(10,11)12/h19-28H,1-18H3
InChIKeyCZRDHSOJXARLSI-UHFFFAOYSA-N
MW1073.40 g/mol
LogP12.11
Rot. Bonds8

About ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 122385816) has the molecular formula C53H64N4O12S3Si and a molecular weight of 1073.40 g/mol. Its IUPAC name is ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID122385816
Molecular FormulaC53H64N4O12S3Si
Molecular Weight1073.40 g/mol
Exact Mass1072.35
IUPAC Nameditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)[Si](c1cc(C2=C3C(=O)N(C(=O)OC(C)(C)C)C(c4cccs4)=C3C(=O)N2C(=O)OC(C)(C)C)sc1C1=C2C(=O)N(C(=O)OC(C)(C)C)C(c3cccs3)=C2C(=O)N1C(=O)OC(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C53H64N4O12S3Si/c1-26(2)73(27(3)4,28(5)6)32-25-31(39-34-33(42(58)56(39)48(64)68-52(13,14)15)37(29-21-19-23-70-29)54(43(34)59)46(62)66-50(7,8)9)72-41(32)40-36-35(44(60)57(40)49(65)69-53(16,17)18)38(30-22-20-24-71-30)55(45(36)61)47(63)67-51(10,11)12/h19-28H,1-18H3
InChIKeyCZRDHSOJXARLSI-UHFFFAOYSA-N
XLogP12.11
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.40
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate with MolForge

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Related Compounds

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ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
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ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
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tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl 4-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 68777852
tert-butyl 2-thiophen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 135061190
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CID 102151559
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
tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate
CID 11850858
tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 122385816) is ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CC(C)[Si](c1cc(C2=C3C(=O)N(C(=O)OC(C)(C)C)C(c4cccs4)=C3C(=O)N2C(=O)OC(C)(C)C)sc1C1=C2C(=O)N(C(=O)OC(C)(C)C)C(c3cccs3)=C2C(=O)N1C(=O)OC(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is CZRDHSOJXARLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64N4O12S3Si/c1-26(2)73(27(3)4,28(5)6)32-25-31(39-34-33(42(58)56(39)48(64)68-52(13,14)15)37(29-21-19-23-70-29)54(43(34)59)46(62)66-50(7,8)9)72-41(32)40-36-35(44(60)57(40)49(65)69-53(16,17)18)38(30-22-20-24-71-30)55(45(36)61)47(63)67-51(10,11)12/h19-28H,1-18H3.
What are the key properties of ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 1073.40 g/mol, XLogP of 12.11, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 122385816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).