4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol

C54H81N3O6 — CID 19750960

IUPAC4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(COc2nc(OCc3cc(C(C)(C)CC)c(O)c(C(C)(C)CC)c3)nc(OCc3cc(C(C)(C)CC)c(O)c(C(C)(C)CC)c3)n2)cc(C(C)(C)CC)c1O
InChIInChI=1S/C54H81N3O6/c1-19-49(7,8)37-25-34(26-38(43(37)58)50(9,10)20-2)31-61-46-55-47(62-32-35-27-39(51(11,12)21-3)44(59)40(28-35)52(13,14)22-4)57-48(56-46)63-33-36-29-41(53(15,16)23-5)45(60)42(30-36)54(17,18)24-6/h25-30,58-60H,19-24,31-33H2,1-18H3
InChIKeyFXCHVYRRYPBVCI-UHFFFAOYSA-N
MW868.26 g/mol
LogP13.85
Rot. Bonds21

About 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol

4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol (PubChem CID 19750960) has the molecular formula C54H81N3O6 and a molecular weight of 868.26 g/mol. Its IUPAC name is 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol
PubChem CID19750960
Molecular FormulaC54H81N3O6
Molecular Weight868.26 g/mol
Exact Mass867.61
IUPAC Name4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(COc2nc(OCc3cc(C(C)(C)CC)c(O)c(C(C)(C)CC)c3)nc(OCc3cc(C(C)(C)CC)c(O)c(C(C)(C)CC)c3)n2)cc(C(C)(C)CC)c1O
InChIInChI=1S/C54H81N3O6/c1-19-49(7,8)37-25-34(26-38(43(37)58)50(9,10)20-2)31-61-46-55-47(62-32-35-27-39(51(11,12)21-3)44(59)40(28-35)52(13,14)22-4)57-48(56-46)63-33-36-29-41(53(15,16)23-5)45(60)42(30-36)54(17,18)24-6/h25-30,58-60H,19-24,31-33H2,1-18H3
InChIKeyFXCHVYRRYPBVCI-UHFFFAOYSA-N
XLogP13.85
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.26
LogP ≤ 513.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol?
The IUPAC name of 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol (CID 19750960) is 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol?
The canonical SMILES for 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol is CCC(C)(C)c1cc(COc2nc(OCc3cc(C(C)(C)CC)c(O)c(C(C)(C)CC)c3)nc(OCc3cc(C(C)(C)CC)c(O)c(C(C)(C)CC)c3)n2)cc(C(C)(C)CC)c1O.
What is the InChIKey of 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol?
The InChIKey is FXCHVYRRYPBVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H81N3O6/c1-19-49(7,8)37-25-34(26-38(43(37)58)50(9,10)20-2)31-61-46-55-47(62-32-35-27-39(51(11,12)21-3)44(59)40(28-35)52(13,14)22-4)57-48(56-46)63-33-36-29-41(53(15,16)23-5)45(60)42(30-36)54(17,18)24-6/h25-30,58-60H,19-24,31-33H2,1-18H3.
What are the key properties of 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol?
4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol has a molecular weight of 868.26 g/mol, XLogP of 13.85, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]-1,3,5-triazin-2-yl]oxymethyl]-2,6-bis(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 19750960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).