tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine)

C45H39N15O9 — CID 173339803

IUPACtris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine)
SMILESO=Cc1ccco1.O=Cc1ccco1.O=Cc1ccco1.c1coc(CNc2ncnc3nc[nH]c23)c1.c1coc(CNc2ncnc3nc[nH]c23)c1.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/3C10H9N5O.3C5H4O2/c3*1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;3*6-4-5-2-1-3-7-5/h3*1-3,5-6H,4H2,(H2,11,12,13,14,15);3*1-4H
InChIKeyFFZYKNALZPVVHZ-UHFFFAOYSA-N
MW933.90 g/mol
LogP7.95
Rot. Bonds12

About tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine)

tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine) (PubChem CID 173339803) has the molecular formula C45H39N15O9 and a molecular weight of 933.90 g/mol. Its IUPAC name is tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine).

Molecular Properties

Compound Nametris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine)
PubChem CID173339803
Molecular FormulaC45H39N15O9
Molecular Weight933.90 g/mol
Exact Mass933.31
IUPAC Nametris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine)
SMILESO=Cc1ccco1.O=Cc1ccco1.O=Cc1ccco1.c1coc(CNc2ncnc3nc[nH]c23)c1.c1coc(CNc2ncnc3nc[nH]c23)c1.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/3C10H9N5O.3C5H4O2/c3*1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;3*6-4-5-2-1-3-7-5/h3*1-3,5-6H,4H2,(H2,11,12,13,14,15);3*1-4H
InChIKeyFFZYKNALZPVVHZ-UHFFFAOYSA-N
XLogP7.95
TPSA329.52 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500933.90
LogP ≤ 57.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine)?
The IUPAC name of tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine) (CID 173339803) is tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine).
What is the SMILES notation for tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine)?
The canonical SMILES for tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine) is O=Cc1ccco1.O=Cc1ccco1.O=Cc1ccco1.c1coc(CNc2ncnc3nc[nH]c23)c1.c1coc(CNc2ncnc3nc[nH]c23)c1.c1coc(CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine)?
The InChIKey is FFZYKNALZPVVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H9N5O.3C5H4O2/c3*1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;3*6-4-5-2-1-3-7-5/h3*1-3,5-6H,4H2,(H2,11,12,13,14,15);3*1-4H.
What are the key properties of tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine)?
tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine) has a molecular weight of 933.90 g/mol, XLogP of 7.95, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(furan-2-carbaldehyde);tris(N-(furan-2-ylmethyl)-7H-purin-6-amine) is sourced from PubChem (CID 173339803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).