(5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione

C68H54N6O4 — CID 139091524

IUPAC(5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
SMILESO=C1[C@@H]2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2C(=O)N1c1ccccc1.O=C1[C@H]2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/2C34H27N3O2/c2*38-32-28-21-22-29-31(30(28)33(39)37(32)27-19-11-4-12-20-27)35-23-36(29)34(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h2*1-20,23,28,30H,21-22H2/t2*28-,30-/m10/s1
InChIKeySLRVQKZNSGXGJG-LTDXGATFSA-N
MW1019.22 g/mol
LogP11.89
Rot. Bonds10

About (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione

(5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione (PubChem CID 139091524) has the molecular formula C68H54N6O4 and a molecular weight of 1019.22 g/mol. Its IUPAC name is (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione.

Molecular Properties

Compound Name(5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
PubChem CID139091524
Molecular FormulaC68H54N6O4
Molecular Weight1019.22 g/mol
Exact Mass1018.42
IUPAC Name(5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
SMILESO=C1[C@@H]2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2C(=O)N1c1ccccc1.O=C1[C@H]2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/2C34H27N3O2/c2*38-32-28-21-22-29-31(30(28)33(39)37(32)27-19-11-4-12-20-27)35-23-36(29)34(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h2*1-20,23,28,30H,21-22H2/t2*28-,30-/m10/s1
InChIKeySLRVQKZNSGXGJG-LTDXGATFSA-N
XLogP11.89
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.22
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
The IUPAC name of (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione (CID 139091524) is (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione.
What is the SMILES notation for (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
The canonical SMILES for (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione is O=C1[C@@H]2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2C(=O)N1c1ccccc1.O=C1[C@H]2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
The InChIKey is SLRVQKZNSGXGJG-LTDXGATFSA-N. The full InChI is InChI=1S/2C34H27N3O2/c2*38-32-28-21-22-29-31(30(28)33(39)37(32)27-19-11-4-12-20-27)35-23-36(29)34(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h2*1-20,23,28,30H,21-22H2/t2*28-,30-/m10/s1.
What are the key properties of (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
(5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione has a molecular weight of 1019.22 g/mol, XLogP of 11.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione is sourced from PubChem (CID 139091524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).