tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate

C33H48Br6O6 — CID 87772934

IUPACtris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate
SMILESO=C(OCCCCCCC(Br)CBr)c1cc(C(=O)OCCCCCCC(Br)CBr)cc(C(=O)OCCCCCCC(Br)CBr)c1
InChIInChI=1S/C33H48Br6O6/c34-22-28(37)13-7-1-4-10-16-43-31(40)25-19-26(32(41)44-17-11-5-2-8-14-29(38)23-35)21-27(20-25)33(42)45-18-12-6-3-9-15-30(39)24-36/h19-21,28-30H,1-18,22-24H2
InChIKeyFPHABSYCGYUCOX-UHFFFAOYSA-N
MW1020.16 g/mol
LogP11.48
Rot. Bonds27

About tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate

tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate (PubChem CID 87772934) has the molecular formula C33H48Br6O6 and a molecular weight of 1020.16 g/mol. Its IUPAC name is tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate
PubChem CID87772934
Molecular FormulaC33H48Br6O6
Molecular Weight1020.16 g/mol
Exact Mass1013.86
IUPAC Nametris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate
SMILESO=C(OCCCCCCC(Br)CBr)c1cc(C(=O)OCCCCCCC(Br)CBr)cc(C(=O)OCCCCCCC(Br)CBr)c1
InChIInChI=1S/C33H48Br6O6/c34-22-28(37)13-7-1-4-10-16-43-31(40)25-19-26(32(41)44-17-11-5-2-8-14-29(38)23-35)21-27(20-25)33(42)45-18-12-6-3-9-15-30(39)24-36/h19-21,28-30H,1-18,22-24H2
InChIKeyFPHABSYCGYUCOX-UHFFFAOYSA-N
XLogP11.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.16
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate
CID 71387937
tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate
CID 129159657
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
1,2,7-tribromoheptane
CID 140914987
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate
CID 69200066
tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate
CID 102361363

Frequently Asked Questions

What is the IUPAC name of tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate (CID 87772934) is tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate is O=C(OCCCCCCC(Br)CBr)c1cc(C(=O)OCCCCCCC(Br)CBr)cc(C(=O)OCCCCCCC(Br)CBr)c1.
What is the InChIKey of tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate?
The InChIKey is FPHABSYCGYUCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48Br6O6/c34-22-28(37)13-7-1-4-10-16-43-31(40)25-19-26(32(41)44-17-11-5-2-8-14-29(38)23-35)21-27(20-25)33(42)45-18-12-6-3-9-15-30(39)24-36/h19-21,28-30H,1-18,22-24H2.
What are the key properties of tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate?
tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate has a molecular weight of 1020.16 g/mol, XLogP of 11.48, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 87772934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).