tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate

C85H136N4O12 — CID 118443368

IUPACtert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate
SMILESCN(CC(CN(C)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)(CN(C)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CN(C)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C85H136N4O12/c1-73(2,3)57-41-53(42-58(74(4,5)6)65(57)94-69(90)98-81(25,26)27)86(37)49-85(50-87(38)54-43-59(75(7,8)9)66(60(44-54)76(10,11)12)95-70(91)99-82(28,29)30,51-88(39)55-45-61(77(13,14)15)67(62(46-55)78(16,17)18)96-71(92)100-83(31,32)33)52-89(40)56-47-63(79(19,20)21)68(64(48-56)80(22,23)24)97-72(93)101-84(34,35)36/h41-48H,49-52H2,1-40H3
InChIKeyZAOYPKZDLLRIIX-UHFFFAOYSA-N
MW1406.04 g/mol
LogP22.15
Rot. Bonds16

About tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate

tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate (PubChem CID 118443368) has the molecular formula C85H136N4O12 and a molecular weight of 1406.04 g/mol. Its IUPAC name is tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate
PubChem CID118443368
Molecular FormulaC85H136N4O12
Molecular Weight1406.04 g/mol
Exact Mass1405.02
IUPAC Nametert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate
SMILESCN(CC(CN(C)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)(CN(C)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CN(C)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C85H136N4O12/c1-73(2,3)57-41-53(42-58(74(4,5)6)65(57)94-69(90)98-81(25,26)27)86(37)49-85(50-87(38)54-43-59(75(7,8)9)66(60(44-54)76(10,11)12)95-70(91)99-82(28,29)30,51-88(39)55-45-61(77(13,14)15)67(62(46-55)78(16,17)18)96-71(92)100-83(31,32)33)52-89(40)56-47-63(79(19,20)21)68(64(48-56)80(22,23)24)97-72(93)101-84(34,35)36/h41-48H,49-52H2,1-40H3
InChIKeyZAOYPKZDLLRIIX-UHFFFAOYSA-N
XLogP22.15
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.04
LogP ≤ 522.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate?
The IUPAC name of tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate (CID 118443368) is tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate?
The canonical SMILES for tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate is CN(CC(CN(C)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)(CN(C)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CN(C)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate?
The InChIKey is ZAOYPKZDLLRIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H136N4O12/c1-73(2,3)57-41-53(42-58(74(4,5)6)65(57)94-69(90)98-81(25,26)27)86(37)49-85(50-87(38)54-43-59(75(7,8)9)66(60(44-54)76(10,11)12)95-70(91)99-82(28,29)30,51-88(39)55-45-61(77(13,14)15)67(62(46-55)78(16,17)18)96-71(92)100-83(31,32)33)52-89(40)56-47-63(79(19,20)21)68(64(48-56)80(22,23)24)97-72(93)101-84(34,35)36/h41-48H,49-52H2,1-40H3.
What are the key properties of tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate?
tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate has a molecular weight of 1406.04 g/mol, XLogP of 22.15, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate is sourced from PubChem (CID 118443368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).