1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

C48H71N3O6 — CID 154040813

IUPAC1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(C)C1=CC(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)CC(C(C)(C)C)=C1O
InChIInChI=1S/C48H71N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-23,30,52-54H,24-27H2,1-18H3
InChIKeyPTZUUPUTRMJREK-UHFFFAOYSA-N
MW786.11 g/mol
LogP9.72
Rot. Bonds6

About 1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 154040813) has the molecular formula C48H71N3O6 and a molecular weight of 786.11 g/mol. Its IUPAC name is 1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID154040813
Molecular FormulaC48H71N3O6
Molecular Weight786.11 g/mol
Exact Mass785.53
IUPAC Name1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(C)C1=CC(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)CC(C(C)(C)C)=C1O
InChIInChI=1S/C48H71N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-23,30,52-54H,24-27H2,1-18H3
InChIKeyPTZUUPUTRMJREK-UHFFFAOYSA-N
XLogP9.72
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.11
LogP ≤ 59.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 154040813) is 1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione is CC(C)(C)C1=CC(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(Cc3cc(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-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PTZUUPUTRMJREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H71N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-23,30,52-54H,24-27H2,1-18H3.
What are the key properties of 1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 786.11 g/mol, XLogP of 9.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 154040813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).