1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione

C75H123N3O6 — CID 139806116

IUPAC1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCC(C)(C)c1cc(C(C)n2c(=O)n(C(C)c3cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c3)c(=O)n(C(C)c3cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c3)c2=O)cc(C(C)(C)CCCCC)c1O
InChIInChI=1S/C75H123N3O6/c1-22-28-34-40-70(10,11)58-46-55(47-59(64(58)79)71(12,13)41-35-29-23-2)52(7)76-67(82)77(53(8)56-48-60(72(14,15)42-36-30-24-3)65(80)61(49-56)73(16,17)43-37-31-25-4)69(84)78(68(76)83)54(9)57-50-62(74(18,19)44-38-32-26-5)66(81)63(51-57)75(20,21)45-39-33-27-6/h46-54,79-81H,22-45H2,1-21H3
InChIKeyNHDRKJFWQYLPEY-UHFFFAOYSA-N
MW1162.82 g/mol
LogP20.26
Rot. Bonds36

About 1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 139806116) has the molecular formula C75H123N3O6 and a molecular weight of 1162.82 g/mol. Its IUPAC name is 1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID139806116
Molecular FormulaC75H123N3O6
Molecular Weight1162.82 g/mol
Exact Mass1161.94
IUPAC Name1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCC(C)(C)c1cc(C(C)n2c(=O)n(C(C)c3cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c3)c(=O)n(C(C)c3cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c3)c2=O)cc(C(C)(C)CCCCC)c1O
InChIInChI=1S/C75H123N3O6/c1-22-28-34-40-70(10,11)58-46-55(47-59(64(58)79)71(12,13)41-35-29-23-2)52(7)76-67(82)77(53(8)56-48-60(72(14,15)42-36-30-24-3)65(80)61(49-56)73(16,17)43-37-31-25-4)69(84)78(68(76)83)54(9)57-50-62(74(18,19)44-38-32-26-5)66(81)63(51-57)75(20,21)45-39-33-27-6/h46-54,79-81H,22-45H2,1-21H3
InChIKeyNHDRKJFWQYLPEY-UHFFFAOYSA-N
XLogP20.26
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.82
LogP ≤ 520.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
2-[[2-hydroxy-5-methyl-3-(2-methyloctan-2-yl)phenyl]methyl]-4-methyl-6-(2-methyloctan-2-yl)phenol
CID 22325373
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol
CID 20531337
4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol
CID 21488253
4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22769774

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 139806116) is 1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione is CCCCCC(C)(C)c1cc(C(C)n2c(=O)n(C(C)c3cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c3)c(=O)n(C(C)c3cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c3)c2=O)cc(C(C)(C)CCCCC)c1O.
What is the InChIKey of 1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NHDRKJFWQYLPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H123N3O6/c1-22-28-34-40-70(10,11)58-46-55(47-59(64(58)79)71(12,13)41-35-29-23-2)52(7)76-67(82)77(53(8)56-48-60(72(14,15)42-36-30-24-3)65(80)61(49-56)73(16,17)43-37-31-25-4)69(84)78(68(76)83)54(9)57-50-62(74(18,19)44-38-32-26-5)66(81)63(51-57)75(20,21)45-39-33-27-6/h46-54,79-81H,22-45H2,1-21H3.
What are the key properties of 1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1162.82 g/mol, XLogP of 20.26, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139806116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).