bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C146H142Cl2N12O24 — CID 160802708

IUPACbis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(C(C)(C)C)cc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccc(N(c2ccccc2)c2ccccc2)cc1.CCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(Cl)cc3)N(C(=O)OC(C)(C)CC)C(=O)C2=C1c1ccc(Cl)cc1.[C-]#[N+]c1cccc(C2=C3C(=O)N(C(=O)OC(C)(C)CC)C(c4cccc(C#N)c4)=C3C(=O)N2C(=O)OC(C)(C)CC)c1
InChIInChI=1S/C52H46N4O6.C32H30N4O6.C32H36N2O6.C30H30Cl2N2O6/c1-51(2,3)61-49(59)55-45(35-27-31-41(32-28-35)53(37-19-11-7-12-20-37)38-21-13-8-14-22-38)43-44(47(55)57)46(56(48(43)58)50(60)62-52(4,5)6)36-29-33-42(34-30-36)54(39-23-15-9-16-24-39)40-25-17-10-18-26-40;1-8-31(3,4)41-29(39)35-25(20-13-10-12-19(16-20)18-33)23-24(28(35)38)26(21-14-11-15-22(17-21)34-7)36(27(23)37)30(40)42-32(5,6)9-2;1-30(2,3)21-17-15-20(16-18-21)25-23-22(26(35)34(25)29(38)40-32(7,8)9)24(19-13-11-10-12-14-19)33(27(23)36)28(37)39-31(4,5)6;1-7-29(3,4)39-27(37)33-23(17-9-13-19(31)14-10-17)21-22(25(33)35)24(18-11-15-20(32)16-12-18)34(26(21)36)28(38)40-30(5,6)8-2/h7-34H,1-6H3;10-17H,8-9H2,1-6H3;10-18H,1-9H3;9-16H,7-8H2,1-6H3
InChIKeySDHHIVOWRAKQLT-UHFFFAOYSA-N
MW2519.71 g/mol
LogP32.98
Rot. Bonds22

About bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 160802708) has the molecular formula C146H142Cl2N12O24 and a molecular weight of 2519.71 g/mol. Its IUPAC name is bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID160802708
Molecular FormulaC146H142Cl2N12O24
Molecular Weight2519.71 g/mol
Exact Mass2516.96
IUPAC Namebis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(C(C)(C)C)cc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccc(N(c2ccccc2)c2ccccc2)cc1.CCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(Cl)cc3)N(C(=O)OC(C)(C)CC)C(=O)C2=C1c1ccc(Cl)cc1.[C-]#[N+]c1cccc(C2=C3C(=O)N(C(=O)OC(C)(C)CC)C(c4cccc(C#N)c4)=C3C(=O)N2C(=O)OC(C)(C)CC)c1
InChIInChI=1S/C52H46N4O6.C32H30N4O6.C32H36N2O6.C30H30Cl2N2O6/c1-51(2,3)61-49(59)55-45(35-27-31-41(32-28-35)53(37-19-11-7-12-20-37)38-21-13-8-14-22-38)43-44(47(55)57)46(56(48(43)58)50(60)62-52(4,5)6)36-29-33-42(34-30-36)54(39-23-15-9-16-24-39)40-25-17-10-18-26-40;1-8-31(3,4)41-29(39)35-25(20-13-10-12-19(16-20)18-33)23-24(28(35)38)26(21-14-11-15-22(17-21)34-7)36(27(23)37)30(40)42-32(5,6)9-2;1-30(2,3)21-17-15-20(16-18-21)25-23-22(26(35)34(25)29(38)40-32(7,8)9)24(19-13-11-10-12-14-19)33(27(23)36)28(37)39-31(4,5)6;1-7-29(3,4)39-27(37)33-23(17-9-13-19(31)14-10-17)21-22(25(33)35)24(18-11-15-20(32)16-12-18)34(26(21)36)28(38)40-30(5,6)8-2/h7-34H,1-6H3;10-17H,8-9H2,1-6H3;10-18H,1-9H3;9-16H,7-8H2,1-6H3
InChIKeySDHHIVOWRAKQLT-UHFFFAOYSA-N
XLogP32.98
TPSA407.51 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002519.71
LogP ≤ 532.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 20743201
3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
CID 167351152
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456
1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 167351178
1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea
CID 58283045
tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate
CID 59272197
ethane;3-isocyanobenzonitrile
CID 91199216
1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
CID 158822451
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
3-[4-[4-[2-(3-cyanophenyl)phenyl]-6-[3-(3,6-ditert-butylcarbazol-9-yl)-4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 169035530

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 160802708) is bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(C(C)(C)C)cc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccc(N(c2ccccc2)c2ccccc2)cc1.CCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(Cl)cc3)N(C(=O)OC(C)(C)CC)C(=O)C2=C1c1ccc(Cl)cc1.[C-]#[N+]c1cccc(C2=C3C(=O)N(C(=O)OC(C)(C)CC)C(c4cccc(C#N)c4)=C3C(=O)N2C(=O)OC(C)(C)CC)c1.
What is the InChIKey of bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is SDHHIVOWRAKQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4O6.C32H30N4O6.C32H36N2O6.C30H30Cl2N2O6/c1-51(2,3)61-49(59)55-45(35-27-31-41(32-28-35)53(37-19-11-7-12-20-37)38-21-13-8-14-22-38)43-44(47(55)57)46(56(48(43)58)50(60)62-52(4,5)6)36-29-33-42(34-30-36)54(39-23-15-9-16-24-39)40-25-17-10-18-26-40;1-8-31(3,4)41-29(39)35-25(20-13-10-12-19(16-20)18-33)23-24(28(35)38)26(21-14-11-15-22(17-21)34-7)36(27(23)37)30(40)42-32(5,6)9-2;1-30(2,3)21-17-15-20(16-18-21)25-23-22(26(35)34(25)29(38)40-32(7,8)9)24(19-13-11-10-12-14-19)33(27(23)36)28(37)39-31(4,5)6;1-7-29(3,4)39-27(37)33-23(17-9-13-19(31)14-10-17)21-22(25(33)35)24(18-11-15-20(32)16-12-18)34(26(21)36)28(38)40-30(5,6)8-2/h7-34H,1-6H3;10-17H,8-9H2,1-6H3;10-18H,1-9H3;9-16H,7-8H2,1-6H3.
What are the key properties of bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 2519.71 g/mol, XLogP of 32.98, 22 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 160802708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).