bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

C22H4Br14O4 — CID 20836198

IUPACbis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESO=C(OCc1c(Br)c(Br)c(Br)c(Br)c1Br)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C22H4Br14O4/c23-7-3(8(24)14(30)19(35)13(7)29)1-39-21(37)5-6(12(28)18(34)17(33)11(5)27)22(38)40-2-4-9(25)15(31)20(36)16(32)10(4)26/h1-2H2
InChIKeyNIMRNRQNVGDVEU-UHFFFAOYSA-N
MW1450.93 g/mol
LogP15.08
Rot. Bonds6

About bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 20836198) has the molecular formula C22H4Br14O4 and a molecular weight of 1450.93 g/mol. Its IUPAC name is bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID20836198
Molecular FormulaC22H4Br14O4
Molecular Weight1450.93 g/mol
Exact Mass1436.87
IUPAC Namebis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESO=C(OCc1c(Br)c(Br)c(Br)c(Br)c1Br)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C22H4Br14O4/c23-7-3(8(24)14(30)19(35)13(7)29)1-39-21(37)5-6(12(28)18(34)17(33)11(5)27)22(38)40-2-4-9(25)15(31)20(36)16(32)10(4)26/h1-2H2
InChIKeyNIMRNRQNVGDVEU-UHFFFAOYSA-N
XLogP15.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.93
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 20836198) is bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is O=C(OCc1c(Br)c(Br)c(Br)c(Br)c1Br)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is NIMRNRQNVGDVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H4Br14O4/c23-7-3(8(24)14(30)19(35)13(7)29)1-39-21(37)5-6(12(28)18(34)17(33)11(5)27)22(38)40-2-4-9(25)15(31)20(36)16(32)10(4)26/h1-2H2.
What are the key properties of bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate has a molecular weight of 1450.93 g/mol, XLogP of 15.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 20836198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).