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

C68H40Cl2N8O6 — CID 158822451

IUPAC1,4-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
SMILESO=C1N=C(c2ccc(-c3ccccc3)cc2)c2c(O)[nH]c(-c3ccc(-c4ccccc4)cc3)c21.O=C1N=C(c2ccc(Cl)cc2)c2c(O)[nH]c(-c3ccc(Cl)cc3)c21.[C-]#[N+]c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2cccc(C#N)c2)c1
InChIInChI=1S/C30H20N2O2.C20H10N4O2.C18H10Cl2N2O2/c33-29-25-26(28(32-29)24-17-13-22(14-18-24)20-9-5-2-6-10-20)30(34)31-27(25)23-15-11-21(12-16-23)19-7-3-1-4-8-19;1-22-14-7-3-6-13(9-14)18-16-15(19(25)24-18)17(23-20(16)26)12-5-2-4-11(8-12)10-21;19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10/h1-18,31,34H;2-9,24-25H;1-8,21,24H
InChIKeyIHMBLSKDWAGECQ-UHFFFAOYSA-N
MW1136.02 g/mol
LogP15.20
Rot. Bonds8

About 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

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 (PubChem CID 158822451) has the molecular formula C68H40Cl2N8O6 and a molecular weight of 1136.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-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
PubChem CID158822451
Molecular FormulaC68H40Cl2N8O6
Molecular Weight1136.02 g/mol
Exact Mass1134.24
IUPAC Name1,4-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
SMILESO=C1N=C(c2ccc(-c3ccccc3)cc2)c2c(O)[nH]c(-c3ccc(-c4ccccc4)cc3)c21.O=C1N=C(c2ccc(Cl)cc2)c2c(O)[nH]c(-c3ccc(Cl)cc3)c21.[C-]#[N+]c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2cccc(C#N)c2)c1
InChIInChI=1S/C30H20N2O2.C20H10N4O2.C18H10Cl2N2O2/c33-29-25-26(28(32-29)24-17-13-22(14-18-24)20-9-5-2-6-10-20)30(34)31-27(25)23-15-11-21(12-16-23)19-7-3-1-4-8-19;1-22-14-7-3-6-13(9-14)18-16-15(19(25)24-18)17(23-20(16)26)12-5-2-4-11(8-12)10-21;19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10/h1-18,31,34H;2-9,24-25H;1-8,21,24H
InChIKeyIHMBLSKDWAGECQ-UHFFFAOYSA-N
XLogP15.20
TPSA224.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.02
LogP ≤ 515.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
CID 135550538
3-hydroxy-1,4-bis(3-methylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;3-hydroxy-1,4-bis(4-methylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;3-hydroxy-1-(3-methylphenyl)-4-(4-methylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine
CID 159771028
1,4-bis[4-(4-fluorophenyl)phenyl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one
CID 163883531
2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid
CID 136683471
1-(4-chlorophenyl)-3-hydroxy-4-methyl-2H-pyrrolo[3,4-c]pyrrol-6-one
CID 136623416
1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one
CID 163526861
ethane;3-isocyanobenzonitrile
CID 91199216
1-(4-ethylphenyl)-3-hydroxy-4-(4-methylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one
CID 155119154
3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile
CID 123522922
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
2-[2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[5-(3,6-diphenylcarbazol-9-yl)-2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035621
3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
CID 167351152

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N=C(c2ccc(-c3ccccc3)cc2)c2c(O)[nH]c(-c3ccc(-c4ccccc4)cc3)c21.O=C1N=C(c2ccc(Cl)cc2)c2c(O)[nH]c(-c3ccc(Cl)cc3)c21.[C-]#[N+]c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2cccc(C#N)c2)c1.
What is the InChIKey of 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?
The InChIKey is IHMBLSKDWAGECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O2.C20H10N4O2.C18H10Cl2N2O2/c33-29-25-26(28(32-29)24-17-13-22(14-18-24)20-9-5-2-6-10-20)30(34)31-27(25)23-15-11-21(12-16-23)19-7-3-1-4-8-19;1-22-14-7-3-6-13(9-14)18-16-15(19(25)24-18)17(23-20(16)26)12-5-2-4-11(8-12)10-21;19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10/h1-18,31,34H;2-9,24-25H;1-8,21,24H.
What are the key properties of 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?
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 has a molecular weight of 1136.02 g/mol, XLogP of 15.20, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158822451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).