1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane

C33H42Br2Sn — CID 161202030

IUPAC1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane
SMILESBrc1cc(Br)c2cccccc1-2.CCCC[Sn](CCCC)(CCCC)c1cc(C)c2cccccc1-2
InChIInChI=1S/C11H9.C10H6Br2.3C4H9.Sn/c1-9-7-8-10-5-3-2-4-6-11(9)10;11-9-6-10(12)8-5-3-1-2-4-7(8)9;3*1-3-4-2;/h2-7H,1H3;1-6H;3*1,3-4H2,2H3;
InChIKeyUVCJWRXWZGARJN-UHFFFAOYSA-N
MW717.22 g/mol
LogP11.47
Rot. Bonds10

About 1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane

1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane (PubChem CID 161202030) has the molecular formula C33H42Br2Sn and a molecular weight of 717.22 g/mol. Its IUPAC name is 1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane.

Molecular Properties

Compound Name1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane
PubChem CID161202030
Molecular FormulaC33H42Br2Sn
Molecular Weight717.22 g/mol
Exact Mass716.07
IUPAC Name1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane
SMILESBrc1cc(Br)c2cccccc1-2.CCCC[Sn](CCCC)(CCCC)c1cc(C)c2cccccc1-2
InChIInChI=1S/C11H9.C10H6Br2.3C4H9.Sn/c1-9-7-8-10-5-3-2-4-6-11(9)10;11-9-6-10(12)8-5-3-1-2-4-7(8)9;3*1-3-4-2;/h2-7H,1H3;1-6H;3*1,3-4H2,2H3;
InChIKeyUVCJWRXWZGARJN-UHFFFAOYSA-N
XLogP11.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.22
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane?
The IUPAC name of 1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane (CID 161202030) is 1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane.
What is the SMILES notation for 1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane?
The canonical SMILES for 1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane is Brc1cc(Br)c2cccccc1-2.CCCC[Sn](CCCC)(CCCC)c1cc(C)c2cccccc1-2.
What is the InChIKey of 1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane?
The InChIKey is UVCJWRXWZGARJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9.C10H6Br2.3C4H9.Sn/c1-9-7-8-10-5-3-2-4-6-11(9)10;11-9-6-10(12)8-5-3-1-2-4-7(8)9;3*1-3-4-2;/h2-7H,1H3;1-6H;3*1,3-4H2,2H3;.
What are the key properties of 1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane?
1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane has a molecular weight of 717.22 g/mol, XLogP of 11.47, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromoazulene;tributyl-(3-methylazulen-1-yl)stannane is sourced from PubChem (CID 161202030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).