[4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate

C39H51NO12S — CID 164717657

IUPAC[4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate
SMILESCc1cc(S(O[N+](=O)[O-])(c2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)c2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C39H51NO12S/c1-22-16-28(17-23(2)31(22)46-34(41)49-37(7,8)9)53(52-40(44)45,29-18-24(3)32(25(4)19-29)47-35(42)50-38(10,11)12)30-20-26(5)33(27(6)21-30)48-36(43)51-39(13,14)15/h16-21H,1-15H3
InChIKeyAOCLHTNDQUOSPW-UHFFFAOYSA-N
MW757.90 g/mol
LogP10.88
Rot. Bonds8

About [4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate

[4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate (PubChem CID 164717657) has the molecular formula C39H51NO12S and a molecular weight of 757.90 g/mol. Its IUPAC name is [4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate
PubChem CID164717657
Molecular FormulaC39H51NO12S
Molecular Weight757.90 g/mol
Exact Mass757.31
IUPAC Name[4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate
SMILESCc1cc(S(O[N+](=O)[O-])(c2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)c2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C39H51NO12S/c1-22-16-28(17-23(2)31(22)46-34(41)49-37(7,8)9)53(52-40(44)45,29-18-24(3)32(25(4)19-29)47-35(42)50-38(10,11)12)30-20-26(5)33(27(6)21-30)48-36(43)51-39(13,14)15/h16-21H,1-15H3
InChIKeyAOCLHTNDQUOSPW-UHFFFAOYSA-N
XLogP10.88
TPSA158.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.90
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
CID 67213327
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
tert-butyl (2,6-diiodo-4-methylphenyl) carbonate
CID 171737175
tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate
CID 174420735
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
tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium
CID 164717685
tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate
CID 138976927
[dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 139649411
(2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate
CID 58534937

Frequently Asked Questions

What is the IUPAC name of [4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate?
The IUPAC name of [4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate (CID 164717657) is [4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate.
What is the SMILES notation for [4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate?
The canonical SMILES for [4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate is Cc1cc(S(O[N+](=O)[O-])(c2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)c2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)cc(C)c1OC(=O)OC(C)(C)C.
What is the InChIKey of [4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate?
The InChIKey is AOCLHTNDQUOSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51NO12S/c1-22-16-28(17-23(2)31(22)46-34(41)49-37(7,8)9)53(52-40(44)45,29-18-24(3)32(25(4)19-29)47-35(42)50-38(10,11)12)30-20-26(5)33(27(6)21-30)48-36(43)51-39(13,14)15/h16-21H,1-15H3.
What are the key properties of [4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate?
[4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate has a molecular weight of 757.90 g/mol, XLogP of 10.88, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-nitrooxy-λ4-sulfanyl]-2,6-dimethylphenyl] tert-butyl carbonate is sourced from PubChem (CID 164717657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).