[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane

C42H60N2O2Sn2 — CID 177388746

IUPAC[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane
SMILESCCCCCCOCc1cc(-c2ccc(-c3ccc(-c4cc(COCCCCCC)cc([Sn](C)(C)C)c4)cn3)nc2)cc([Sn](C)(C)C)c1
InChIInChI=1S/C36H42N2O2.6CH3.2Sn/c1-3-5-7-9-21-39-27-29-13-11-15-31(23-29)33-17-19-35(37-25-33)36-20-18-34(26-38-36)32-16-12-14-30(24-32)28-40-22-10-8-6-4-2;;;;;;;;/h13-20,23-26H,3-10,21-22,27-28H2,1-2H3;6*1H3;;
InChIKeyMZQVVSTZRNJXHM-UHFFFAOYSA-N
MW862.38 g/mol
LogP10.76
Rot. Bonds19

About [3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane

[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane (PubChem CID 177388746) has the molecular formula C42H60N2O2Sn2 and a molecular weight of 862.38 g/mol. Its IUPAC name is [3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane.

Molecular Properties

Compound Name[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane
PubChem CID177388746
Molecular FormulaC42H60N2O2Sn2
Molecular Weight862.38 g/mol
Exact Mass864.27
IUPAC Name[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane
SMILESCCCCCCOCc1cc(-c2ccc(-c3ccc(-c4cc(COCCCCCC)cc([Sn](C)(C)C)c4)cn3)nc2)cc([Sn](C)(C)C)c1
InChIInChI=1S/C36H42N2O2.6CH3.2Sn/c1-3-5-7-9-21-39-27-29-13-11-15-31(23-29)33-17-19-35(37-25-33)36-20-18-34(26-38-36)32-16-12-14-30(24-32)28-40-22-10-8-6-4-2;;;;;;;;/h13-20,23-26H,3-10,21-22,27-28H2,1-2H3;6*1H3;;
InChIKeyMZQVVSTZRNJXHM-UHFFFAOYSA-N
XLogP10.76
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.38
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane?
The IUPAC name of [3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane (CID 177388746) is [3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane.
What is the SMILES notation for [3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane?
The canonical SMILES for [3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane is CCCCCCOCc1cc(-c2ccc(-c3ccc(-c4cc(COCCCCCC)cc([Sn](C)(C)C)c4)cn3)nc2)cc([Sn](C)(C)C)c1.
What is the InChIKey of [3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane?
The InChIKey is MZQVVSTZRNJXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O2.6CH3.2Sn/c1-3-5-7-9-21-39-27-29-13-11-15-31(23-29)33-17-19-35(37-25-33)36-20-18-34(26-38-36)32-16-12-14-30(24-32)28-40-22-10-8-6-4-2;;;;;;;;/h13-20,23-26H,3-10,21-22,27-28H2,1-2H3;6*1H3;;.
What are the key properties of [3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane?
[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane has a molecular weight of 862.38 g/mol, XLogP of 10.76, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane is sourced from PubChem (CID 177388746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).