1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione

C72H75N9O12 — CID 121308898

IUPAC1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)C(=O)N1CCCCCCn1c(=O)n(CCCCCCN2C(=O)C(Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)c(=O)n(CCCCCCN2C(=O)C(Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)c1=O
InChIInChI=1S/C72H75N9O12/c82-61-58(49-52-31-13-7-14-32-52)64(85)79(55-37-19-10-20-38-55)70(91)73(61)43-25-1-4-28-46-76-67(88)77(47-29-5-2-26-44-74-62(83)59(50-53-33-15-8-16-34-53)65(86)80(71(74)92)56-39-21-11-22-40-56)69(90)78(68(76)89)48-30-6-3-27-45-75-63(84)60(51-54-35-17-9-18-36-54)66(87)81(72(75)93)57-41-23-12-24-42-57/h7-24,31-42,58-60H,1-6,25-30,43-51H2
InChIKeyBYPJQMLECKCMAK-UHFFFAOYSA-N
MW1258.44 g/mol
LogP9.42
Rot. Bonds30

About 1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 121308898) has the molecular formula C72H75N9O12 and a molecular weight of 1258.44 g/mol. Its IUPAC name is 1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID121308898
Molecular FormulaC72H75N9O12
Molecular Weight1258.44 g/mol
Exact Mass1257.55
IUPAC Name1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)C(=O)N1CCCCCCn1c(=O)n(CCCCCCN2C(=O)C(Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)c(=O)n(CCCCCCN2C(=O)C(Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)c1=O
InChIInChI=1S/C72H75N9O12/c82-61-58(49-52-31-13-7-14-32-52)64(85)79(55-37-19-10-20-38-55)70(91)73(61)43-25-1-4-28-46-76-67(88)77(47-29-5-2-26-44-74-62(83)59(50-53-33-15-8-16-34-53)65(86)80(71(74)92)56-39-21-11-22-40-56)69(90)78(68(76)89)48-30-6-3-27-45-75-63(84)60(51-54-35-17-9-18-36-54)66(87)81(72(75)93)57-41-23-12-24-42-57/h7-24,31-42,58-60H,1-6,25-30,43-51H2
InChIKeyBYPJQMLECKCMAK-UHFFFAOYSA-N
XLogP9.42
TPSA239.07 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.44
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione (CID 121308898) is 1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione is O=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)C(=O)N1CCCCCCn1c(=O)n(CCCCCCN2C(=O)C(Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)c(=O)n(CCCCCCN2C(=O)C(Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)c1=O.
What is the InChIKey of 1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is BYPJQMLECKCMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H75N9O12/c82-61-58(49-52-31-13-7-14-32-52)64(85)79(55-37-19-10-20-38-55)70(91)73(61)43-25-1-4-28-46-76-67(88)77(47-29-5-2-26-44-74-62(83)59(50-53-33-15-8-16-34-53)65(86)80(71(74)92)56-39-21-11-22-40-56)69(90)78(68(76)89)48-30-6-3-27-45-75-63(84)60(51-54-35-17-9-18-36-54)66(87)81(72(75)93)57-41-23-12-24-42-57/h7-24,31-42,58-60H,1-6,25-30,43-51H2.
What are the key properties of 1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1258.44 g/mol, XLogP of 9.42, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[6-(5-benzyl-2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 121308898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).