[4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate

C60H87N3O12 — CID 130208235

IUPAC[4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1c(C(C)(C)C)cc(Oc2nc(Oc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)nc(Oc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)n2)cc1C(C)(C)C
InChIInChI=1S/C60H87N3O12/c1-52(2,3)37-28-34(29-38(53(4,5)6)43(37)70-49(64)73-58(19,20)21)67-46-61-47(68-35-30-39(54(7,8)9)44(40(31-35)55(10,11)12)71-50(65)74-59(22,23)24)63-48(62-46)69-36-32-41(56(13,14)15)45(42(33-36)57(16,17)18)72-51(66)75-60(25,26)27/h28-33H,1-27H3
InChIKeyPPTQVBQSEMMSFD-UHFFFAOYSA-N
MW1042.36 g/mol
LogP16.98
Rot. Bonds9

About [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate

[4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate (PubChem CID 130208235) has the molecular formula C60H87N3O12 and a molecular weight of 1042.36 g/mol. Its IUPAC name is [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate
PubChem CID130208235
Molecular FormulaC60H87N3O12
Molecular Weight1042.36 g/mol
Exact Mass1041.63
IUPAC Name[4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1c(C(C)(C)C)cc(Oc2nc(Oc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)nc(Oc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)n2)cc1C(C)(C)C
InChIInChI=1S/C60H87N3O12/c1-52(2,3)37-28-34(29-38(53(4,5)6)43(37)70-49(64)73-58(19,20)21)67-46-61-47(68-35-30-39(54(7,8)9)44(40(31-35)55(10,11)12)71-50(65)74-59(22,23)24)63-48(62-46)69-36-32-41(56(13,14)15)45(42(33-36)57(16,17)18)72-51(66)75-60(25,26)27/h28-33H,1-27H3
InChIKeyPPTQVBQSEMMSFD-UHFFFAOYSA-N
XLogP16.98
TPSA172.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.36
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate with MolForge

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Related Compounds

tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
CID 118443320
2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
CID 175529897
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
tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118907163
tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate
CID 130217740
tert-butyl [2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-6-[5-[3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-2-hydroxy-5-methoxyphenyl]-2,5-dimethylhexan-2-yl]-4-methoxyphenyl] carbonate
CID 134331391
(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
CID 67213327
tert-butyl (2,6-diiodo-4-methylphenyl) carbonate
CID 171737175
[2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate
CID 118527861
[2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate
CID 118530073
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793

Frequently Asked Questions

What is the IUPAC name of [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate?
The IUPAC name of [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate (CID 130208235) is [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate.
What is the SMILES notation for [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate?
The canonical SMILES for [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1c(C(C)(C)C)cc(Oc2nc(Oc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)nc(Oc3cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c3)n2)cc1C(C)(C)C.
What is the InChIKey of [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate?
The InChIKey is PPTQVBQSEMMSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H87N3O12/c1-52(2,3)37-28-34(29-38(53(4,5)6)43(37)70-49(64)73-58(19,20)21)67-46-61-47(68-35-30-39(54(7,8)9)44(40(31-35)55(10,11)12)71-50(65)74-59(22,23)24)63-48(62-46)69-36-32-41(56(13,14)15)45(42(33-36)57(16,17)18)72-51(66)75-60(25,26)27/h28-33H,1-27H3.
What are the key properties of [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate?
[4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate has a molecular weight of 1042.36 g/mol, XLogP of 16.98, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate is sourced from PubChem (CID 130208235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).