[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate

C39H42O9 — CID 101082336

IUPAC[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1cccc(-c2cc(-c3cccc(OC(=O)OC(C)(C)C)c3)cc(-c3cccc(OC(=O)OC(C)(C)C)c3)c2)c1
InChIInChI=1S/C39H42O9/c1-37(2,3)46-34(40)43-31-16-10-13-25(22-31)28-19-29(26-14-11-17-32(23-26)44-35(41)47-38(4,5)6)21-30(20-28)27-15-12-18-33(24-27)45-36(42)48-39(7,8)9/h10-24H,1-9H3
InChIKeyJKMSEMILFAYWPL-UHFFFAOYSA-N
MW654.76 g/mol
LogP10.63
Rot. Bonds6

About [3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate

[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate (PubChem CID 101082336) has the molecular formula C39H42O9 and a molecular weight of 654.76 g/mol. Its IUPAC name is [3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
PubChem CID101082336
Molecular FormulaC39H42O9
Molecular Weight654.76 g/mol
Exact Mass654.28
IUPAC Name[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1cccc(-c2cc(-c3cccc(OC(=O)OC(C)(C)C)c3)cc(-c3cccc(OC(=O)OC(C)(C)C)c3)c2)c1
InChIInChI=1S/C39H42O9/c1-37(2,3)46-34(40)43-31-16-10-13-25(22-31)28-19-29(26-14-11-17-32(23-26)44-35(41)47-38(4,5)6)21-30(20-28)27-15-12-18-33(24-27)45-36(42)48-39(7,8)9/h10-24H,1-9H3
InChIKeyJKMSEMILFAYWPL-UHFFFAOYSA-N
XLogP10.63
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
CID 68958545
tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid
CID 173298019
tert-butyl (2-methyl-2,3-dihydro-1H-inden-5-yl) carbonate
CID 147806916
[3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate
CID 66768038
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate
CID 57092327
tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid
CID 173315276
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate
CID 59138328
tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate
CID 87743291

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate?
The IUPAC name of [3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate (CID 101082336) is [3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate.
What is the SMILES notation for [3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate?
The canonical SMILES for [3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1cccc(-c2cc(-c3cccc(OC(=O)OC(C)(C)C)c3)cc(-c3cccc(OC(=O)OC(C)(C)C)c3)c2)c1.
What is the InChIKey of [3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate?
The InChIKey is JKMSEMILFAYWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O9/c1-37(2,3)46-34(40)43-31-16-10-13-25(22-31)28-19-29(26-14-11-17-32(23-26)44-35(41)47-38(4,5)6)21-30(20-28)27-15-12-18-33(24-27)45-36(42)48-39(7,8)9/h10-24H,1-9H3.
What are the key properties of [3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate?
[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate has a molecular weight of 654.76 g/mol, XLogP of 10.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 101082336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).