2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol

C46H69NO5 — CID 21434885

IUPAC2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol
SMILESCC(C)(C)c1cc(CC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[N+](=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C46H69NO5/c1-40(2,3)31-19-28(20-32(37(31)48)41(4,5)6)25-46(47(51)52,26-29-21-33(42(7,8)9)38(49)34(22-29)43(10,11)12)27-30-23-35(44(13,14)15)39(50)36(24-30)45(16,17)18/h19-24,48-50H,25-27H2,1-18H3
InChIKeyCQARNQLVHJYROJ-UHFFFAOYSA-N
MW716.06 g/mol
LogP11.63
Rot. Bonds7

About 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol

2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol (PubChem CID 21434885) has the molecular formula C46H69NO5 and a molecular weight of 716.06 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol
PubChem CID21434885
Molecular FormulaC46H69NO5
Molecular Weight716.06 g/mol
Exact Mass715.52
IUPAC Name2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol
SMILESCC(C)(C)c1cc(CC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[N+](=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C46H69NO5/c1-40(2,3)31-19-28(20-32(37(31)48)41(4,5)6)25-46(47(51)52,26-29-21-33(42(7,8)9)38(49)34(22-29)43(10,11)12)27-30-23-35(44(13,14)15)39(50)36(24-30)45(16,17)18/h19-24,48-50H,25-27H2,1-18H3
InChIKeyCQARNQLVHJYROJ-UHFFFAOYSA-N
XLogP11.63
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.06
LogP ≤ 511.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol
CID 88844038
4-(3-amino-2,2-dimethylpropyl)-2,6-ditert-butylphenol
CID 20536288
tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate
CID 71661498
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
CID 91194575
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2,6-ditert-butyl-4-(nitrosomethyl)phenol
CID 54100018
4-(4-amino-2,2-dimethylbutyl)-2,6-ditert-butylphenol
CID 170887995
copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol
CID 174550214

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol (CID 21434885) is 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol is CC(C)(C)c1cc(CC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[N+](=O)[O-])cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol?
The InChIKey is CQARNQLVHJYROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69NO5/c1-40(2,3)31-19-28(20-32(37(31)48)41(4,5)6)25-46(47(51)52,26-29-21-33(42(7,8)9)38(49)34(22-29)43(10,11)12)27-30-23-35(44(13,14)15)39(50)36(24-30)45(16,17)18/h19-24,48-50H,25-27H2,1-18H3.
What are the key properties of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol?
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol has a molecular weight of 716.06 g/mol, XLogP of 11.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol is sourced from PubChem (CID 21434885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).