4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol

C51H75N3O3 — CID 19892386

IUPAC4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol
SMILESCCCCc1cc(CCc2nc(CCc3cc(CCCC)c(O)c(CCCC)c3)nc(CCc3cc(CCCC)c(O)c(CCCC)c3)n2)cc(CCCC)c1O
InChIInChI=1S/C51H75N3O3/c1-7-13-19-40-31-37(32-41(49(40)55)20-14-8-2)25-28-46-52-47(29-26-38-33-42(21-15-9-3)50(56)43(34-38)22-16-10-4)54-48(53-46)30-27-39-35-44(23-17-11-5)51(57)45(36-39)24-18-12-6/h31-36,55-57H,7-30H2,1-6H3
InChIKeyOCUHXZQGESOCIZ-UHFFFAOYSA-N
MW778.18 g/mol
LogP12.40
Rot. Bonds27

About 4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol

4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol (PubChem CID 19892386) has the molecular formula C51H75N3O3 and a molecular weight of 778.18 g/mol. Its IUPAC name is 4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol.

Molecular Properties

Compound Name4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol
PubChem CID19892386
Molecular FormulaC51H75N3O3
Molecular Weight778.18 g/mol
Exact Mass777.58
IUPAC Name4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol
SMILESCCCCc1cc(CCc2nc(CCc3cc(CCCC)c(O)c(CCCC)c3)nc(CCc3cc(CCCC)c(O)c(CCCC)c3)n2)cc(CCCC)c1O
InChIInChI=1S/C51H75N3O3/c1-7-13-19-40-31-37(32-41(49(40)55)20-14-8-2)25-28-46-52-47(29-26-38-33-42(21-15-9-3)50(56)43(34-38)22-16-10-4)54-48(53-46)30-27-39-35-44(23-17-11-5)51(57)45(36-39)24-18-12-6/h31-36,55-57H,7-30H2,1-6H3
InChIKeyOCUHXZQGESOCIZ-UHFFFAOYSA-N
XLogP12.40
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.18
LogP ≤ 512.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol?
The IUPAC name of 4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol (CID 19892386) is 4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol.
What is the SMILES notation for 4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol?
The canonical SMILES for 4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol is CCCCc1cc(CCc2nc(CCc3cc(CCCC)c(O)c(CCCC)c3)nc(CCc3cc(CCCC)c(O)c(CCCC)c3)n2)cc(CCCC)c1O.
What is the InChIKey of 4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol?
The InChIKey is OCUHXZQGESOCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75N3O3/c1-7-13-19-40-31-37(32-41(49(40)55)20-14-8-2)25-28-46-52-47(29-26-38-33-42(21-15-9-3)50(56)43(34-38)22-16-10-4)54-48(53-46)30-27-39-35-44(23-17-11-5)51(57)45(36-39)24-18-12-6/h31-36,55-57H,7-30H2,1-6H3.
What are the key properties of 4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol?
4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol has a molecular weight of 778.18 g/mol, XLogP of 12.40, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,6-bis[2-(3,5-dibutyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]-2,6-dibutylphenol is sourced from PubChem (CID 19892386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).