bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

C32H54Cl4O4Sn2 — CID 16684077

IUPACbis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C8H2Cl4O4.6C4H9.2Sn/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;6*1-3-4-2;;/h(H,13,14)(H,15,16);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2
InChIKeyBQHRYDKHQXDUBU-UHFFFAOYSA-L
MW882.01 g/mol
LogP13.31
Rot. Bonds22

About bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate (PubChem CID 16684077) has the molecular formula C32H54Cl4O4Sn2 and a molecular weight of 882.01 g/mol. Its IUPAC name is bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
PubChem CID16684077
Molecular FormulaC32H54Cl4O4Sn2
Molecular Weight882.01 g/mol
Exact Mass882.08
IUPAC Namebis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C8H2Cl4O4.6C4H9.2Sn/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;6*1-3-4-2;;/h(H,13,14)(H,15,16);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2
InChIKeyBQHRYDKHQXDUBU-UHFFFAOYSA-L
XLogP13.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.01
LogP ≤ 513.31
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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Related Compounds

Tetrachlorophthalic acid
CID 12442
Dipropyl tetrachlorophthalate
CID 81346
Dimethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251065
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, 1,2-bis(2-ethylhexyl) ester
CID 118190
Dibutyl tetrachlorophthalate
CID 76389
2,4,3-Benzodioxastannepin-1,5-dione, 3,3-dibutyl-6,7,8,9-tetrachloro-
CID 16683027
2-Octyl tetrachlorophthalate
CID 4196309
Isopropyl tetrachlorophthalate
CID 4622697
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, 1-butyl ester
CID 90430
Diethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251202
Bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 138396383
2,3,4,5-Tetrachloro-6-(2-ethylhexoxycarbonyl)benzoic acid
CID 53801671

Frequently Asked Questions

What is the IUPAC name of bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The IUPAC name of bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate (CID 16684077) is bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate is CCCC[Sn](CCCC)(CCCC)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The InChIKey is BQHRYDKHQXDUBU-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H2Cl4O4.6C4H9.2Sn/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;6*1-3-4-2;;/h(H,13,14)(H,15,16);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2.
What are the key properties of bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate has a molecular weight of 882.01 g/mol, XLogP of 13.31, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tributylstannyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 16684077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).