1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile

C46H34N6O4 — CID 70346082

IUPAC1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2nc(=O)c3c(-c4ccc(C(C)(C)C)cc4)nc(=O)c2=3)cc1.N#Cc1cccc(-c2nc(=O)c3c(-c4cccc(C#N)c4)nc(=O)c2=3)c1
InChIInChI=1S/C26H26N2O2.C20H8N4O2/c1-25(2,3)17-11-7-15(8-12-17)21-19-20(24(30)27-21)22(28-23(19)29)16-9-13-18(14-10-16)26(4,5)6;21-9-11-3-1-5-13(7-11)17-15-16(20(26)23-17)18(24-19(15)25)14-6-2-4-12(8-14)10-22/h7-14H,1-6H3;1-8H
InChIKeyRCXYDKZCIYSRHV-UHFFFAOYSA-N
MW734.82 g/mol
LogP6.60
Rot. Bonds4

About 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile

1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile (PubChem CID 70346082) has the molecular formula C46H34N6O4 and a molecular weight of 734.82 g/mol. Its IUPAC name is 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile
PubChem CID70346082
Molecular FormulaC46H34N6O4
Molecular Weight734.82 g/mol
Exact Mass734.26
IUPAC Name1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2nc(=O)c3c(-c4ccc(C(C)(C)C)cc4)nc(=O)c2=3)cc1.N#Cc1cccc(-c2nc(=O)c3c(-c4cccc(C#N)c4)nc(=O)c2=3)c1
InChIInChI=1S/C26H26N2O2.C20H8N4O2/c1-25(2,3)17-11-7-15(8-12-17)21-19-20(24(30)27-21)22(28-23(19)29)16-9-13-18(14-10-16)26(4,5)6;21-9-11-3-1-5-13(7-11)17-15-16(20(26)23-17)18(24-19(15)25)14-6-2-4-12(8-14)10-22/h7-14H,1-6H3;1-8H
InChIKeyRCXYDKZCIYSRHV-UHFFFAOYSA-N
XLogP6.60
TPSA167.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.82
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile?
The IUPAC name of 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile (CID 70346082) is 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile is CC(C)(C)c1ccc(-c2nc(=O)c3c(-c4ccc(C(C)(C)C)cc4)nc(=O)c2=3)cc1.N#Cc1cccc(-c2nc(=O)c3c(-c4cccc(C#N)c4)nc(=O)c2=3)c1.
What is the InChIKey of 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile?
The InChIKey is RCXYDKZCIYSRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2.C20H8N4O2/c1-25(2,3)17-11-7-15(8-12-17)21-19-20(24(30)27-21)22(28-23(19)29)16-9-13-18(14-10-16)26(4,5)6;21-9-11-3-1-5-13(7-11)17-15-16(20(26)23-17)18(24-19(15)25)14-6-2-4-12(8-14)10-22/h7-14H,1-6H3;1-8H.
What are the key properties of 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile?
1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile has a molecular weight of 734.82 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 70346082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).