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

C44H52N2O6S4 — CID 90450697

IUPACditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCCCCCCc1csc(-c2ccc(C3=C4C(=O)N(C(=O)OC(C)(C)C)C(c5ccc(-c6cc(CCCCCC)cs6)s5)=C4C(=O)N3C(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C44H52N2O6S4/c1-9-11-13-15-17-27-23-33(53-25-27)29-19-21-31(55-29)37-35-36(40(48)45(37)41(49)51-43(3,4)5)38(46(39(35)47)42(50)52-44(6,7)8)32-22-20-30(56-32)34-24-28(26-54-34)18-16-14-12-10-2/h19-26H,9-18H2,1-8H3
InChIKeyDAOYZOBPMVHWOC-UHFFFAOYSA-N
MW833.18 g/mol
LogP13.19
Rot. Bonds14

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

ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 90450697) has the molecular formula C44H52N2O6S4 and a molecular weight of 833.18 g/mol. Its IUPAC name is ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID90450697
Molecular FormulaC44H52N2O6S4
Molecular Weight833.18 g/mol
Exact Mass832.27
IUPAC Nameditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCCCCCCc1csc(-c2ccc(C3=C4C(=O)N(C(=O)OC(C)(C)C)C(c5ccc(-c6cc(CCCCCC)cs6)s5)=C4C(=O)N3C(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C44H52N2O6S4/c1-9-11-13-15-17-27-23-33(53-25-27)29-19-21-31(55-29)37-35-36(40(48)45(37)41(49)51-43(3,4)5)38(46(39(35)47)42(50)52-44(6,7)8)32-22-20-30(56-32)34-24-28(26-54-34)18-16-14-12-10-2/h19-26H,9-18H2,1-8H3
InChIKeyDAOYZOBPMVHWOC-UHFFFAOYSA-N
XLogP13.19
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.18
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102173902
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
ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450698
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
ditert-butyl 1,4-bis(5-bromothiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-[5-(4-hexoxyphenyl)thiophen-2-yl]-1-[5-(4-methylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;(4-methylphenyl)boronic acid
CID 160686443
tert-butyl 2-decylphenothiazine-10-carboxylate
CID 167516419
2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160620316
1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787
2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[4-(3-phenylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-(5-phenylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162201250
ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450659
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59515123

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 90450697) is ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CCCCCCc1csc(-c2ccc(C3=C4C(=O)N(C(=O)OC(C)(C)C)C(c5ccc(-c6cc(CCCCCC)cs6)s5)=C4C(=O)N3C(=O)OC(C)(C)C)s2)c1.
What is the InChIKey of ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is DAOYZOBPMVHWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2O6S4/c1-9-11-13-15-17-27-23-33(53-25-27)29-19-21-31(55-29)37-35-36(40(48)45(37)41(49)51-43(3,4)5)38(46(39(35)47)42(50)52-44(6,7)8)32-22-20-30(56-32)34-24-28(26-54-34)18-16-14-12-10-2/h19-26H,9-18H2,1-8H3.
What are the key properties of ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 833.18 g/mol, XLogP of 13.19, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 90450697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).