1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene

C37H62N2O6 — CID 163858849

IUPAC1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene
SMILESCC(C)(C)O[NH+]([O-])Oc1c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O[NH+]([O-])OC(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C37H62N2O6/c1-32(2,3)26-20-24(30(28(22-26)34(7,8)9)42-38(40)44-36(13,14)15)19-25-21-27(33(4,5)6)23-29(35(10,11)12)31(25)43-39(41)45-37(16,17)18/h20-23,38-39H,19H2,1-18H3
InChIKeyPASXMRQOVRFIMS-UHFFFAOYSA-N
MW630.91 g/mol
LogP7.28
Rot. Bonds8

About 1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene

1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene (PubChem CID 163858849) has the molecular formula C37H62N2O6 and a molecular weight of 630.91 g/mol. Its IUPAC name is 1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene.

Molecular Properties

Compound Name1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene
PubChem CID163858849
Molecular FormulaC37H62N2O6
Molecular Weight630.91 g/mol
Exact Mass630.46
IUPAC Name1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene
SMILESCC(C)(C)O[NH+]([O-])Oc1c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O[NH+]([O-])OC(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C37H62N2O6/c1-32(2,3)26-20-24(30(28(22-26)34(7,8)9)42-38(40)44-36(13,14)15)19-25-21-27(33(4,5)6)23-29(35(10,11)12)31(25)43-39(41)45-37(16,17)18/h20-23,38-39H,19H2,1-18H3
InChIKeyPASXMRQOVRFIMS-UHFFFAOYSA-N
XLogP7.28
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tris[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-1,3,5-triazine
CID 132609953
alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate
CID 173022939
6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine
CID 16756577
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol
CID 130306287
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724523
tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium
CID 161122899
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
(2,4,6-tritert-butylphenyl) nitrite
CID 14950011
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate
CID 102448277
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724522
1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene
CID 163508122

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene?
The IUPAC name of 1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene (CID 163858849) is 1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene.
What is the SMILES notation for 1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene?
The canonical SMILES for 1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene is CC(C)(C)O[NH+]([O-])Oc1c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O[NH+]([O-])OC(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene?
The InChIKey is PASXMRQOVRFIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N2O6/c1-32(2,3)26-20-24(30(28(22-26)34(7,8)9)42-38(40)44-36(13,14)15)19-25-21-27(33(4,5)6)23-29(35(10,11)12)31(25)43-39(41)45-37(16,17)18/h20-23,38-39H,19H2,1-18H3.
What are the key properties of 1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene?
1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene has a molecular weight of 630.91 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene is sourced from PubChem (CID 163858849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).