1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione

C54H75N3O9 — CID 57195252

IUPAC1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione
SMILESCC(C)(C)c1cc(CC(=O)C(=O)N2CN(C(=O)C(=O)Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CN(C(=O)C(=O)Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C54H75N3O9/c1-49(2,3)34-19-31(20-35(43(34)61)50(4,5)6)25-40(58)46(64)55-28-56(47(65)41(59)26-32-21-36(51(7,8)9)44(62)37(22-32)52(10,11)12)30-57(29-55)48(66)42(60)27-33-23-38(53(13,14)15)45(63)39(24-33)54(16,17)18/h19-24,61-63H,25-30H2,1-18H3
InChIKeyHRVOAYOKZRAQQJ-UHFFFAOYSA-N
MW910.21 g/mol
LogP8.70
Rot. Bonds9

About 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione

1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione (PubChem CID 57195252) has the molecular formula C54H75N3O9 and a molecular weight of 910.21 g/mol. Its IUPAC name is 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione.

Molecular Properties

Compound Name1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione
PubChem CID57195252
Molecular FormulaC54H75N3O9
Molecular Weight910.21 g/mol
Exact Mass909.55
IUPAC Name1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione
SMILESCC(C)(C)c1cc(CC(=O)C(=O)N2CN(C(=O)C(=O)Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CN(C(=O)C(=O)Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C54H75N3O9/c1-49(2,3)34-19-31(20-35(43(34)61)50(4,5)6)25-40(58)46(64)55-28-56(47(65)41(59)26-32-21-36(51(7,8)9)44(62)37(22-32)52(10,11)12)30-57(29-55)48(66)42(60)27-33-23-38(53(13,14)15)45(63)39(24-33)54(16,17)18/h19-24,61-63H,25-30H2,1-18H3
InChIKeyHRVOAYOKZRAQQJ-UHFFFAOYSA-N
XLogP8.70
TPSA172.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.21
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione?
The IUPAC name of 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione (CID 57195252) is 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione.
What is the SMILES notation for 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione?
The canonical SMILES for 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione is CC(C)(C)c1cc(CC(=O)C(=O)N2CN(C(=O)C(=O)Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CN(C(=O)C(=O)Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione?
The InChIKey is HRVOAYOKZRAQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75N3O9/c1-49(2,3)34-19-31(20-35(43(34)61)50(4,5)6)25-40(58)46(64)55-28-56(47(65)41(59)26-32-21-36(51(7,8)9)44(62)37(22-32)52(10,11)12)30-57(29-55)48(66)42(60)27-33-23-38(53(13,14)15)45(63)39(24-33)54(16,17)18/h19-24,61-63H,25-30H2,1-18H3.
What are the key properties of 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione?
1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione has a molecular weight of 910.21 g/mol, XLogP of 8.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione is sourced from PubChem (CID 57195252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).