2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine

C13H9Br2NSn — CID 3536003

IUPAC2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine
SMILESCN1c2ccc(Br)cc2[Sn]c2cc(Br)ccc21
InChIInChI=1S/C13H9Br2N.Sn/c1-16(12-6-2-10(14)3-7-12)13-8-4-11(15)5-9-13;/h2-6,8H,1H3;
InChIKeyORIPOHJJFIZMLM-UHFFFAOYSA-N
MW457.74 g/mol
LogP2.95
Rot. Bonds

About 2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine

2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine (PubChem CID 3536003) has the molecular formula C13H9Br2NSn and a molecular weight of 457.74 g/mol. Its IUPAC name is 2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine.

Molecular Properties

Compound Name2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine
PubChem CID3536003
Molecular FormulaC13H9Br2NSn
Molecular Weight457.74 g/mol
Exact Mass456.81
IUPAC Name2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine
SMILESCN1c2ccc(Br)cc2[Sn]c2cc(Br)ccc21
InChIInChI=1S/C13H9Br2N.Sn/c1-16(12-6-2-10(14)3-7-12)13-8-4-11(15)5-9-13;/h2-6,8H,1H3;
InChIKeyORIPOHJJFIZMLM-UHFFFAOYSA-N
XLogP2.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.74
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine?
The IUPAC name of 2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine (CID 3536003) is 2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine.
What is the SMILES notation for 2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine?
The canonical SMILES for 2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine is CN1c2ccc(Br)cc2[Sn]c2cc(Br)ccc21.
What is the InChIKey of 2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine?
The InChIKey is ORIPOHJJFIZMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N.Sn/c1-16(12-6-2-10(14)3-7-12)13-8-4-11(15)5-9-13;/h2-6,8H,1H3;.
What are the key properties of 2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine?
2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine has a molecular weight of 457.74 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine is sourced from PubChem (CID 3536003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).