4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol

C54H81N3O3 — CID 23513072

IUPAC4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol
SMILESCC(C)(C)CCC(c1ccc(O)c(C(C)(C)C)c1)c1nc(C(CCC(C)(C)C)c2ccc(O)c(C(C)(C)C)c2)nc(C(CCC(C)(C)C)c2ccc(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C54H81N3O3/c1-49(2,3)28-25-37(34-19-22-43(58)40(31-34)52(10,11)12)46-55-47(38(26-29-50(4,5)6)35-20-23-44(59)41(32-35)53(13,14)15)57-48(56-46)39(27-30-51(7,8)9)36-21-24-45(60)42(33-36)54(16,17)18/h19-24,31-33,37-39,58-60H,25-30H2,1-18H3
InChIKeyQXGSNECQONSMNB-UHFFFAOYSA-N
MW820.26 g/mol
LogP14.76
Rot. Bonds12

About 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol

4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol (PubChem CID 23513072) has the molecular formula C54H81N3O3 and a molecular weight of 820.26 g/mol. Its IUPAC name is 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol.

Molecular Properties

Compound Name4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol
PubChem CID23513072
Molecular FormulaC54H81N3O3
Molecular Weight820.26 g/mol
Exact Mass819.63
IUPAC Name4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol
SMILESCC(C)(C)CCC(c1ccc(O)c(C(C)(C)C)c1)c1nc(C(CCC(C)(C)C)c2ccc(O)c(C(C)(C)C)c2)nc(C(CCC(C)(C)C)c2ccc(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C54H81N3O3/c1-49(2,3)28-25-37(34-19-22-43(58)40(31-34)52(10,11)12)46-55-47(38(26-29-50(4,5)6)35-20-23-44(59)41(32-35)53(13,14)15)57-48(56-46)39(27-30-51(7,8)9)36-21-24-45(60)42(33-36)54(16,17)18/h19-24,31-33,37-39,58-60H,25-30H2,1-18H3
InChIKeyQXGSNECQONSMNB-UHFFFAOYSA-N
XLogP14.76
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.26
LogP ≤ 514.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol?
The IUPAC name of 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol (CID 23513072) is 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol.
What is the SMILES notation for 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol?
The canonical SMILES for 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol is CC(C)(C)CCC(c1ccc(O)c(C(C)(C)C)c1)c1nc(C(CCC(C)(C)C)c2ccc(O)c(C(C)(C)C)c2)nc(C(CCC(C)(C)C)c2ccc(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol?
The InChIKey is QXGSNECQONSMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H81N3O3/c1-49(2,3)28-25-37(34-19-22-43(58)40(31-34)52(10,11)12)46-55-47(38(26-29-50(4,5)6)35-20-23-44(59)41(32-35)53(13,14)15)57-48(56-46)39(27-30-51(7,8)9)36-21-24-45(60)42(33-36)54(16,17)18/h19-24,31-33,37-39,58-60H,25-30H2,1-18H3.
What are the key properties of 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol?
4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol has a molecular weight of 820.26 g/mol, XLogP of 14.76, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4,6-bis[1-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentyl]-1,3,5-triazin-2-yl]-4,4-dimethylpentyl]-2-tert-butylphenol is sourced from PubChem (CID 23513072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).