1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium

C26H26N2O2ReRf-2 — CID 177031342

IUPAC1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium
SMILESCC(C)(C)c1ccc(C2=C3C(=O)[N-]C(c4ccc(C(C)(C)C)cc4)=C3C(=O)[N-]2)cc1.[Re].[Rf]
InChIInChI=1S/C26H28N2O2.Re.Rf/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;;/h7-14H,1-6H3,(H2,27,28,29,30);;/p-2
InChIKeyABEADOXWIBYGLI-UHFFFAOYSA-L
MW851.71 g/mol
LogP6.23
Rot. Bonds2

About 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium

1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium (PubChem CID 177031342) has the molecular formula C26H26N2O2ReRf-2 and a molecular weight of 851.71 g/mol. Its IUPAC name is 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium.

Molecular Properties

Compound Name1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium
PubChem CID177031342
Molecular FormulaC26H26N2O2ReRf-2
Molecular Weight851.71 g/mol
Exact Mass852.28
IUPAC Name1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium
SMILESCC(C)(C)c1ccc(C2=C3C(=O)[N-]C(c4ccc(C(C)(C)C)cc4)=C3C(=O)[N-]2)cc1.[Re].[Rf]
InChIInChI=1S/C26H28N2O2.Re.Rf/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;;/h7-14H,1-6H3,(H2,27,28,29,30);;/p-2
InChIKeyABEADOXWIBYGLI-UHFFFAOYSA-L
XLogP6.23
TPSA62.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.71
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium?
The IUPAC name of 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium (CID 177031342) is 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium.
What is the SMILES notation for 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium?
The canonical SMILES for 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium is CC(C)(C)c1ccc(C2=C3C(=O)[N-]C(c4ccc(C(C)(C)C)cc4)=C3C(=O)[N-]2)cc1.[Re].[Rf].
What is the InChIKey of 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium?
The InChIKey is ABEADOXWIBYGLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H28N2O2.Re.Rf/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;;/h7-14H,1-6H3,(H2,27,28,29,30);;/p-2.
What are the key properties of 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium?
1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium has a molecular weight of 851.71 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-2,5-diide-3,6-dione;rhenium;rutherfordium is sourced from PubChem (CID 177031342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).