[7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane

C22H37NS2Sn2 — CID 90354380

IUPAC[7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
SMILESCCCCC(CC)Cn1c2cc([Sn](C)(C)C)sc2c2sc([Sn](C)(C)C)cc21
InChIInChI=1S/C16H19NS2.6CH3.2Sn/c1-3-5-6-12(4-2)11-17-13-7-9-18-15(13)16-14(17)8-10-19-16;;;;;;;;/h7-8,12H,3-6,11H2,1-2H3;6*1H3;;
InChIKeyHMSHQNPANUATTG-UHFFFAOYSA-N
MW617.10 g/mol
LogP7.22
Rot. Bonds8

About [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane

[7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane (PubChem CID 90354380) has the molecular formula C22H37NS2Sn2 and a molecular weight of 617.10 g/mol. Its IUPAC name is [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane.

Molecular Properties

Compound Name[7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
PubChem CID90354380
Molecular FormulaC22H37NS2Sn2
Molecular Weight617.10 g/mol
Exact Mass619.04
IUPAC Name[7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
SMILESCCCCC(CC)Cn1c2cc([Sn](C)(C)C)sc2c2sc([Sn](C)(C)C)cc21
InChIInChI=1S/C16H19NS2.6CH3.2Sn/c1-3-5-6-12(4-2)11-17-13-7-9-18-15(13)16-14(17)8-10-19-16;;;;;;;;/h7-8,12H,3-6,11H2,1-2H3;6*1H3;;
InChIKeyHMSHQNPANUATTG-UHFFFAOYSA-N
XLogP7.22
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?
The IUPAC name of [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane (CID 90354380) is [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane.
What is the SMILES notation for [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?
The canonical SMILES for [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane is CCCCC(CC)Cn1c2cc([Sn](C)(C)C)sc2c2sc([Sn](C)(C)C)cc21.
What is the InChIKey of [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?
The InChIKey is HMSHQNPANUATTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS2.6CH3.2Sn/c1-3-5-6-12(4-2)11-17-13-7-9-18-15(13)16-14(17)8-10-19-16;;;;;;;;/h7-8,12H,3-6,11H2,1-2H3;6*1H3;;.
What are the key properties of [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?
[7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane has a molecular weight of 617.10 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane is sourced from PubChem (CID 90354380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).