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

C34H27N3O2 — CID 139091525

IUPAC(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
InChIInChI=1S/C34H27N3O2/c38-32-28-21-22-29-31(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/h1-20,23,28,30H,21-22H2/t28-,30-/m1/s1
InChIKeyVLCIJQGBLXUVTB-PQHLKRTFSA-N
MW509.61 g/mol
LogP5.94
Rot. Bonds5

About (5aR,8aR)-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 139091525) has the molecular formula C34H27N3O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione.

Molecular Properties

Compound Name(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
PubChem CID139091525
Molecular FormulaC34H27N3O2
Molecular Weight509.61 g/mol
Exact Mass509.21
IUPAC Name(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
InChIInChI=1S/C34H27N3O2/c38-32-28-21-22-29-31(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/h1-20,23,28,30H,21-22H2/t28-,30-/m1/s1
InChIKeyVLCIJQGBLXUVTB-PQHLKRTFSA-N
XLogP5.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
The IUPAC name of (5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione (CID 139091525) is (5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione.
What is the SMILES notation for (5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
The canonical SMILES for (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.
What is the InChIKey of (5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
The InChIKey is VLCIJQGBLXUVTB-PQHLKRTFSA-N. The full InChI is InChI=1S/C34H27N3O2/c38-32-28-21-22-29-31(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/h1-20,23,28,30H,21-22H2/t28-,30-/m1/s1.
What are the key properties of (5aR,8aR)-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 509.61 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione is sourced from PubChem (CID 139091525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).