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

C74H77BBr2N4O15S4 — CID 160686443

IUPACditert-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
SMILESCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(Br)s3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccc(Br)s1.CCCCCCOc1ccc(-c2ccc(C3=C4C(=O)N(C(=O)OC(C)(C)C)C(c5ccc(-c6ccc(C)cc6)s5)=C4C(=O)N3C(=O)OC(C)(C)C)s2)cc1.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C43H46N2O7S2.C24H22Br2N2O6S2.C7H9BO2/c1-9-10-11-12-25-50-29-19-17-28(18-20-29)31-22-24-33(54-31)37-35-34(38(46)45(37)41(49)52-43(6,7)8)36(44(39(35)47)40(48)51-42(3,4)5)32-23-21-30(53-32)27-15-13-26(2)14-16-27;1-23(2,3)33-21(31)27-17(11-7-9-13(25)35-11)15-16(19(27)29)18(12-8-10-14(26)36-12)28(20(15)30)22(32)34-24(4,5)6;1-6-2-4-7(5-3-6)8(9)10/h13-24H,9-12,25H2,1-8H3;7-10H,1-6H3;2-5,9-10H,1H3
InChIKeyROVBFXAGBIVNFT-UHFFFAOYSA-N
MW1561.33 g/mol
LogP17.77
Rot. Bonds13

About 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

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 (PubChem CID 160686443) has the molecular formula C74H77BBr2N4O15S4 and a molecular weight of 1561.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID160686443
Molecular FormulaC74H77BBr2N4O15S4
Molecular Weight1561.33 g/mol
Exact Mass1558.27
IUPAC Nameditert-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
SMILESCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(Br)s3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccc(Br)s1.CCCCCCOc1ccc(-c2ccc(C3=C4C(=O)N(C(=O)OC(C)(C)C)C(c5ccc(-c6ccc(C)cc6)s5)=C4C(=O)N3C(=O)OC(C)(C)C)s2)cc1.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C43H46N2O7S2.C24H22Br2N2O6S2.C7H9BO2/c1-9-10-11-12-25-50-29-19-17-28(18-20-29)31-22-24-33(54-31)37-35-34(38(46)45(37)41(49)52-43(6,7)8)36(44(39(35)47)40(48)51-42(3,4)5)32-23-21-30(53-32)27-15-13-26(2)14-16-27;1-23(2,3)33-21(31)27-17(11-7-9-13(25)35-11)15-16(19(27)29)18(12-8-10-14(26)36-12)28(20(15)30)22(32)34-24(4,5)6;1-6-2-4-7(5-3-6)8(9)10/h13-24H,9-12,25H2,1-8H3;7-10H,1-6H3;2-5,9-10H,1H3
InChIKeyROVBFXAGBIVNFT-UHFFFAOYSA-N
XLogP17.77
TPSA236.13 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.33
LogP ≤ 517.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450698
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-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450697
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
6-[4-(5-bromothiophen-2-yl)phenoxy]hexan-1-ol
CID 142710251
5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid
CID 67573265
(4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 71329520
2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
CID 102055404
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
CID 102519710
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(Br)s3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccc(Br)s1.CCCCCCOc1ccc(-c2ccc(C3=C4C(=O)N(C(=O)OC(C)(C)C)C(c5ccc(-c6ccc(C)cc6)s5)=C4C(=O)N3C(=O)OC(C)(C)C)s2)cc1.Cc1ccc(B(O)O)cc1.
What is the InChIKey of 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?
The InChIKey is ROVBFXAGBIVNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N2O7S2.C24H22Br2N2O6S2.C7H9BO2/c1-9-10-11-12-25-50-29-19-17-28(18-20-29)31-22-24-33(54-31)37-35-34(38(46)45(37)41(49)52-43(6,7)8)36(44(39(35)47)40(48)51-42(3,4)5)32-23-21-30(53-32)27-15-13-26(2)14-16-27;1-23(2,3)33-21(31)27-17(11-7-9-13(25)35-11)15-16(19(27)29)18(12-8-10-14(26)36-12)28(20(15)30)22(32)34-24(4,5)6;1-6-2-4-7(5-3-6)8(9)10/h13-24H,9-12,25H2,1-8H3;7-10H,1-6H3;2-5,9-10H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1561.33 g/mol, XLogP of 17.77, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160686443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).