2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine

C35H38Br2N2O3 — CID 11490950

IUPAC2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine
SMILESCCCCCCOCc1cc(Br)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(COC5CCCCO5)c4)cn3)nc2)c1
InChIInChI=1S/C35H38Br2N2O3/c1-2-3-4-6-13-40-23-25-15-29(19-31(36)17-25)27-9-11-33(38-21-27)34-12-10-28(22-39-34)30-16-26(18-32(37)20-30)24-42-35-8-5-7-14-41-35/h9-12,15-22,35H,2-8,13-14,23-24H2,1H3
InChIKeySEMLGODYLINGMP-UHFFFAOYSA-N
MW694.51 g/mol
LogP10.14
Rot. Bonds13

About 2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine

2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine (PubChem CID 11490950) has the molecular formula C35H38Br2N2O3 and a molecular weight of 694.51 g/mol. Its IUPAC name is 2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine.

Molecular Properties

Compound Name2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine
PubChem CID11490950
Molecular FormulaC35H38Br2N2O3
Molecular Weight694.51 g/mol
Exact Mass692.12
IUPAC Name2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine
SMILESCCCCCCOCc1cc(Br)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(COC5CCCCO5)c4)cn3)nc2)c1
InChIInChI=1S/C35H38Br2N2O3/c1-2-3-4-6-13-40-23-25-15-29(19-31(36)17-25)27-9-11-33(38-21-27)34-12-10-28(22-39-34)30-16-26(18-32(37)20-30)24-42-35-8-5-7-14-41-35/h9-12,15-22,35H,2-8,13-14,23-24H2,1H3
InChIKeySEMLGODYLINGMP-UHFFFAOYSA-N
XLogP10.14
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.51
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine?
The IUPAC name of 2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine (CID 11490950) is 2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine.
What is the SMILES notation for 2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine?
The canonical SMILES for 2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine is CCCCCCOCc1cc(Br)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(COC5CCCCO5)c4)cn3)nc2)c1.
What is the InChIKey of 2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine?
The InChIKey is SEMLGODYLINGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Br2N2O3/c1-2-3-4-6-13-40-23-25-15-29(19-31(36)17-25)27-9-11-33(38-21-27)34-12-10-28(22-39-34)30-16-26(18-32(37)20-30)24-42-35-8-5-7-14-41-35/h9-12,15-22,35H,2-8,13-14,23-24H2,1H3.
What are the key properties of 2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine?
2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine has a molecular weight of 694.51 g/mol, XLogP of 10.14, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]pyridine is sourced from PubChem (CID 11490950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).