[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane

C21H30BrNOSn — CID 15879860

IUPAC[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane
SMILESCCCCCCOCc1cc(Br)cc(-c2ccc([Sn](C)(C)C)nc2)c1
InChIInChI=1S/C18H21BrNO.3CH3.Sn/c1-2-3-4-5-9-21-14-15-10-17(12-18(19)11-15)16-7-6-8-20-13-16;;;;/h6-7,10-13H,2-5,9,14H2,1H3;3*1H3;
InChIKeyPLIPBVHQORBTKF-UHFFFAOYSA-N
MW511.09 g/mol
LogP6.15
Rot. Bonds9

About [5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane

[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane (PubChem CID 15879860) has the molecular formula C21H30BrNOSn and a molecular weight of 511.09 g/mol. Its IUPAC name is [5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane.

Molecular Properties

Compound Name[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane
PubChem CID15879860
Molecular FormulaC21H30BrNOSn
Molecular Weight511.09 g/mol
Exact Mass511.05
IUPAC Name[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane
SMILESCCCCCCOCc1cc(Br)cc(-c2ccc([Sn](C)(C)C)nc2)c1
InChIInChI=1S/C18H21BrNO.3CH3.Sn/c1-2-3-4-5-9-21-14-15-10-17(12-18(19)11-15)16-7-6-8-20-13-16;;;;/h6-7,10-13H,2-5,9,14H2,1H3;3*1H3;
InChIKeyPLIPBVHQORBTKF-UHFFFAOYSA-N
XLogP6.15
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene
CID 15890784
8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne
CID 102407809
2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 10624330
1-bromo-3-fluoro-5-(octoxymethyl)benzene
CID 79702505
1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684
2,6-dibromo-4-(hexoxymethyl)pyridine
CID 11002629
3-bromo-5-(butoxymethyl)pyridine
CID 104809821
1-methyl-4-(octoxymethyl)benzene
CID 86156710
4-(hexoxymethyl)-2,6-diiodopyridine
CID 11525108
3-bromo-5-(2-butoxyethoxymethyl)aniline
CID 103350307
2-chloro-5-(heptoxymethyl)pyridine
CID 43128041
4-(dodecoxymethyl)pyridine
CID 175554630

Frequently Asked Questions

What is the IUPAC name of [5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane?
The IUPAC name of [5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane (CID 15879860) is [5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane.
What is the SMILES notation for [5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane?
The canonical SMILES for [5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane is CCCCCCOCc1cc(Br)cc(-c2ccc([Sn](C)(C)C)nc2)c1.
What is the InChIKey of [5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane?
The InChIKey is PLIPBVHQORBTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrNO.3CH3.Sn/c1-2-3-4-5-9-21-14-15-10-17(12-18(19)11-15)16-7-6-8-20-13-16;;;;/h6-7,10-13H,2-5,9,14H2,1H3;3*1H3;.
What are the key properties of [5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane?
[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane has a molecular weight of 511.09 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane is sourced from PubChem (CID 15879860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).