5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin

C36H58S2Sn2 — CID 141292242

IUPAC5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1cc2cc3sc([Sn]C(CCCC)(CCCC)CCCC)cc3cc2s1
InChIInChI=1S/2C13H27.C10H4S2.2Sn/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-3-11-9-6-8-2-4-12-10(8)5-7(1)9;;/h2*4-12H2,1-3H3;1-2,5-6H;;
InChIKeyDBVJHTYSDITWQY-UHFFFAOYSA-N
MW792.42 g/mol
LogP12.23
Rot. Bonds22

About 5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin

5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin (PubChem CID 141292242) has the molecular formula C36H58S2Sn2 and a molecular weight of 792.42 g/mol. Its IUPAC name is 5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin.

Molecular Properties

Compound Name5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin
PubChem CID141292242
Molecular FormulaC36H58S2Sn2
Molecular Weight792.42 g/mol
Exact Mass794.20
IUPAC Name5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1cc2cc3sc([Sn]C(CCCC)(CCCC)CCCC)cc3cc2s1
InChIInChI=1S/2C13H27.C10H4S2.2Sn/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-3-11-9-6-8-2-4-12-10(8)5-7(1)9;;/h2*4-12H2,1-3H3;1-2,5-6H;;
InChIKeyDBVJHTYSDITWQY-UHFFFAOYSA-N
XLogP12.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.42
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin?
The IUPAC name of 5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin (CID 141292242) is 5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin.
What is the SMILES notation for 5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin?
The canonical SMILES for 5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin is CCCCC(CCCC)(CCCC)[Sn]c1cc2cc3sc([Sn]C(CCCC)(CCCC)CCCC)cc3cc2s1.
What is the InChIKey of 5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin?
The InChIKey is DBVJHTYSDITWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H27.C10H4S2.2Sn/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-3-11-9-6-8-2-4-12-10(8)5-7(1)9;;/h2*4-12H2,1-3H3;1-2,5-6H;;.
What are the key properties of 5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin?
5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin has a molecular weight of 792.42 g/mol, XLogP of 12.23, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnonan-5-yl-[2-(5-butylnonan-5-yl-λ2-stannanyl)thieno[2,3-f][1]benzothiol-6-yl]tin is sourced from PubChem (CID 141292242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).