tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate

C37H25N3O9 — CID 67899517

IUPACtris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate
SMILESO=C(c1ccccc1)c1ccc(OC(=O)C(C(=O)Oc2ccc(C(=O)c3ccccc3)[nH]2)C(=O)Oc2ccc(C(=O)c3ccccc3)[nH]2)[nH]1
InChIInChI=1S/C37H25N3O9/c41-32(22-10-4-1-5-11-22)25-16-19-28(38-25)47-35(44)31(36(45)48-29-20-17-26(39-29)33(42)23-12-6-2-7-13-23)37(46)49-30-21-18-27(40-30)34(43)24-14-8-3-9-15-24/h1-21,31,38-40H
InChIKeyISNMAROQRAJYEX-UHFFFAOYSA-N
MW655.62 g/mol
LogP5.10
Rot. Bonds12

About tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate

tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate (PubChem CID 67899517) has the molecular formula C37H25N3O9 and a molecular weight of 655.62 g/mol. Its IUPAC name is tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate.

Molecular Properties

Compound Nametris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate
PubChem CID67899517
Molecular FormulaC37H25N3O9
Molecular Weight655.62 g/mol
Exact Mass655.16
IUPAC Nametris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate
SMILESO=C(c1ccccc1)c1ccc(OC(=O)C(C(=O)Oc2ccc(C(=O)c3ccccc3)[nH]2)C(=O)Oc2ccc(C(=O)c3ccccc3)[nH]2)[nH]1
InChIInChI=1S/C37H25N3O9/c41-32(22-10-4-1-5-11-22)25-16-19-28(38-25)47-35(44)31(36(45)48-29-20-17-26(39-29)33(42)23-12-6-2-7-13-23)37(46)49-30-21-18-27(40-30)34(43)24-14-8-3-9-15-24/h1-21,31,38-40H
InChIKeyISNMAROQRAJYEX-UHFFFAOYSA-N
XLogP5.10
TPSA177.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.62
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate
CID 67899612
diphenylmethanone
CID 3102
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
diphenylmethanone;ethane
CID 158014879
diphenylmethanone;hydron;fluoride
CID 21465824
magnesium;diphenylmethanone;hydride
CID 175114327
[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 10674222
[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 11070775
phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone
CID 22266960

Frequently Asked Questions

What is the IUPAC name of tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate?
The IUPAC name of tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate (CID 67899517) is tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate.
What is the SMILES notation for tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate?
The canonical SMILES for tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate is O=C(c1ccccc1)c1ccc(OC(=O)C(C(=O)Oc2ccc(C(=O)c3ccccc3)[nH]2)C(=O)Oc2ccc(C(=O)c3ccccc3)[nH]2)[nH]1.
What is the InChIKey of tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate?
The InChIKey is ISNMAROQRAJYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O9/c41-32(22-10-4-1-5-11-22)25-16-19-28(38-25)47-35(44)31(36(45)48-29-20-17-26(39-29)33(42)23-12-6-2-7-13-23)37(46)49-30-21-18-27(40-30)34(43)24-14-8-3-9-15-24/h1-21,31,38-40H.
What are the key properties of tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate?
tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate has a molecular weight of 655.62 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate is sourced from PubChem (CID 67899517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).