1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

C60H81N3O9 — CID 87200978

IUPAC1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(C)c1cc(CC#COCCn2c(=O)n(CCOC#CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(CCOC#CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C60H81N3O9/c1-55(2,3)43-34-40(35-44(49(43)64)56(4,5)6)22-19-28-70-31-25-61-52(67)62(26-32-71-29-20-23-41-36-45(57(7,8)9)50(65)46(37-41)58(10,11)12)54(69)63(53(61)68)27-33-72-30-21-24-42-38-47(59(13,14)15)51(66)48(39-42)60(16,17)18/h34-39,64-66H,22-27,31-33H2,1-18H3
InChIKeyHJCHVYVQSPAXKL-UHFFFAOYSA-N
MW988.32 g/mol
LogP9.73
Rot. Bonds12

About 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 87200978) has the molecular formula C60H81N3O9 and a molecular weight of 988.32 g/mol. Its IUPAC name is 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID87200978
Molecular FormulaC60H81N3O9
Molecular Weight988.32 g/mol
Exact Mass987.60
IUPAC Name1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(C)c1cc(CC#COCCn2c(=O)n(CCOC#CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(CCOC#CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C60H81N3O9/c1-55(2,3)43-34-40(35-44(49(43)64)56(4,5)6)22-19-28-70-31-25-61-52(67)62(26-32-71-29-20-23-41-36-45(57(7,8)9)50(65)46(37-41)58(10,11)12)54(69)63(53(61)68)27-33-72-30-21-24-42-38-47(59(13,14)15)51(66)48(39-42)60(16,17)18/h34-39,64-66H,22-27,31-33H2,1-18H3
InChIKeyHJCHVYVQSPAXKL-UHFFFAOYSA-N
XLogP9.73
TPSA154.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.32
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 87200978) is 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is CC(C)(C)c1cc(CC#COCCn2c(=O)n(CCOC#CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(CCOC#CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HJCHVYVQSPAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H81N3O9/c1-55(2,3)43-34-40(35-44(49(43)64)56(4,5)6)22-19-28-70-31-25-61-52(67)62(26-32-71-29-20-23-41-36-45(57(7,8)9)50(65)46(37-41)58(10,11)12)54(69)63(53(61)68)27-33-72-30-21-24-42-38-47(59(13,14)15)51(66)48(39-42)60(16,17)18/h34-39,64-66H,22-27,31-33H2,1-18H3.
What are the key properties of 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 988.32 g/mol, XLogP of 9.73, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-1-ynoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 87200978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).