[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate

C29H20Br4O6 — CID 58932015

IUPAC[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate
SMILESCC(C)(c1cc(Br)c(OC(=O)Oc2ccccc2)c(Br)c1)c1cc(Br)c(OC(=O)Oc2ccccc2)c(Br)c1
InChIInChI=1S/C29H20Br4O6/c1-29(2,17-13-21(30)25(22(31)14-17)38-27(34)36-19-9-5-3-6-10-19)18-15-23(32)26(24(33)16-18)39-28(35)37-20-11-7-4-8-12-20/h3-16H,1-2H3
InChIKeyLNJRAQNOSKNOOZ-UHFFFAOYSA-N
MW784.09 g/mol
LogP10.22
Rot. Bonds6

About [2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate

[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate (PubChem CID 58932015) has the molecular formula C29H20Br4O6 and a molecular weight of 784.09 g/mol. Its IUPAC name is [2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate.

Molecular Properties

Compound Name[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate
PubChem CID58932015
Molecular FormulaC29H20Br4O6
Molecular Weight784.09 g/mol
Exact Mass779.80
IUPAC Name[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate
SMILESCC(C)(c1cc(Br)c(OC(=O)Oc2ccccc2)c(Br)c1)c1cc(Br)c(OC(=O)Oc2ccccc2)c(Br)c1
InChIInChI=1S/C29H20Br4O6/c1-29(2,17-13-21(30)25(22(31)14-17)38-27(34)36-19-9-5-3-6-10-19)18-15-23(32)26(24(33)16-18)39-28(35)37-20-11-7-4-8-12-20/h3-16H,1-2H3
InChIKeyLNJRAQNOSKNOOZ-UHFFFAOYSA-N
XLogP10.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.09
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate;methane
CID 160720421
(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
CID 91381776
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate
CID 3342522
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate
CID 3341578
diphenyl carbonate;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 170853175
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate
CID 3341576
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
diphenyl carbonate;ethane;molecular iodine
CID 159087497
phenyl 2-hydroxy-5-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]benzoate
CID 21184977

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate?
The IUPAC name of [2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate (CID 58932015) is [2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate.
What is the SMILES notation for [2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate?
The canonical SMILES for [2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate is CC(C)(c1cc(Br)c(OC(=O)Oc2ccccc2)c(Br)c1)c1cc(Br)c(OC(=O)Oc2ccccc2)c(Br)c1.
What is the InChIKey of [2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate?
The InChIKey is LNJRAQNOSKNOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br4O6/c1-29(2,17-13-21(30)25(22(31)14-17)38-27(34)36-19-9-5-3-6-10-19)18-15-23(32)26(24(33)16-18)39-28(35)37-20-11-7-4-8-12-20/h3-16H,1-2H3.
What are the key properties of [2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate?
[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate has a molecular weight of 784.09 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate is sourced from PubChem (CID 58932015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).