tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane

C28H47NS2Sn — CID 166175326

IUPACtributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane
SMILESCCCCC(CC)Cn1c2ccsc2c2sc([Sn](CCCC)(CCCC)CCCC)cc21
InChIInChI=1S/C16H20NS2.3C4H9.Sn/c1-3-5-6-12(4-2)11-17-13-7-9-18-15(13)16-14(17)8-10-19-16;3*1-3-4-2;/h7-9,12H,3-6,11H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyQWZGSQHQIQWNQK-UHFFFAOYSA-N
MW580.54 g/mol
LogP10.19
Rot. Bonds16

About tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane

tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane (PubChem CID 166175326) has the molecular formula C28H47NS2Sn and a molecular weight of 580.54 g/mol. Its IUPAC name is tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane.

Molecular Properties

Compound Nametributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane
PubChem CID166175326
Molecular FormulaC28H47NS2Sn
Molecular Weight580.54 g/mol
Exact Mass581.22
IUPAC Nametributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane
SMILESCCCCC(CC)Cn1c2ccsc2c2sc([Sn](CCCC)(CCCC)CCCC)cc21
InChIInChI=1S/C16H20NS2.3C4H9.Sn/c1-3-5-6-12(4-2)11-17-13-7-9-18-15(13)16-14(17)8-10-19-16;3*1-3-4-2;/h7-9,12H,3-6,11H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyQWZGSQHQIQWNQK-UHFFFAOYSA-N
XLogP10.19
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane?
The IUPAC name of tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane (CID 166175326) is tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane.
What is the SMILES notation for tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane?
The canonical SMILES for tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane is CCCCC(CC)Cn1c2ccsc2c2sc([Sn](CCCC)(CCCC)CCCC)cc21.
What is the InChIKey of tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane?
The InChIKey is QWZGSQHQIQWNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NS2.3C4H9.Sn/c1-3-5-6-12(4-2)11-17-13-7-9-18-15(13)16-14(17)8-10-19-16;3*1-3-4-2;/h7-9,12H,3-6,11H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane?
tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane has a molecular weight of 580.54 g/mol, XLogP of 10.19, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane is sourced from PubChem (CID 166175326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).