3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione

C16H18Cl4O4Sn — CID 16683027

IUPAC3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione
SMILESCCCC[Sn]1(CCCC)OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O1
InChIInChI=1S/C8H2Cl4O4.2C4H9.Sn/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;2*1-3-4-2;/h(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2
InChIKeyRSGPGQHLRVNHLV-UHFFFAOYSA-L
MW534.84 g/mol
LogP6.67
Rot. Bonds6

About 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione

3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione (PubChem CID 16683027) has the molecular formula C16H18Cl4O4Sn and a molecular weight of 534.84 g/mol. Its IUPAC name is 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione.

Molecular Properties

Compound Name3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione
PubChem CID16683027
Molecular FormulaC16H18Cl4O4Sn
Molecular Weight534.84 g/mol
Exact Mass533.90
IUPAC Name3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione
SMILESCCCC[Sn]1(CCCC)OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O1
InChIInChI=1S/C8H2Cl4O4.2C4H9.Sn/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;2*1-3-4-2;/h(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2
InChIKeyRSGPGQHLRVNHLV-UHFFFAOYSA-L
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.84
LogP ≤ 56.67
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'}

Analyze 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione with MolForge

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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
3,4,5,6-Tetrachlorophenyl-1,2-dicrboxylatobis(tributyltin(IV))
CID 16684077
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 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione?
The IUPAC name of 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione (CID 16683027) is 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione.
What is the SMILES notation for 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione?
The canonical SMILES for 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione is CCCC[Sn]1(CCCC)OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O1.
What is the InChIKey of 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione?
The InChIKey is RSGPGQHLRVNHLV-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H2Cl4O4.2C4H9.Sn/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;2*1-3-4-2;/h(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2.
What are the key properties of 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione?
3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione has a molecular weight of 534.84 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-6,7,8,9-tetrachloro-2,4,3-benzodioxastannepine-1,5-dione is sourced from PubChem (CID 16683027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).