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

C34H34Br2N2O4 — CID 15879855

IUPAC5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine
SMILESBrc1cc(COC2CCCCO2)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(COC5CCCCO5)c4)cn3)nc2)c1
InChIInChI=1S/C34H34Br2N2O4/c35-29-15-23(21-41-33-5-1-3-11-39-33)13-27(17-29)25-7-9-31(37-19-25)32-10-8-26(20-38-32)28-14-24(16-30(36)18-28)22-42-34-6-2-4-12-40-34/h7-10,13-20,33-34H,1-6,11-12,21-22H2
InChIKeyWQIQVJQLJIFUNH-UHFFFAOYSA-N
MW694.46 g/mol
LogP9.09
Rot. Bonds9

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

5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine (PubChem CID 15879855) has the molecular formula C34H34Br2N2O4 and a molecular weight of 694.46 g/mol. Its IUPAC name is 5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine
PubChem CID15879855
Molecular FormulaC34H34Br2N2O4
Molecular Weight694.46 g/mol
Exact Mass692.09
IUPAC Name5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine
SMILESBrc1cc(COC2CCCCO2)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(COC5CCCCO5)c4)cn3)nc2)c1
InChIInChI=1S/C34H34Br2N2O4/c35-29-15-23(21-41-33-5-1-3-11-39-33)13-27(17-29)25-7-9-31(37-19-25)32-10-8-26(20-38-32)28-14-24(16-30(36)18-28)22-42-34-6-2-4-12-40-34/h7-10,13-20,33-34H,1-6,11-12,21-22H2
InChIKeyWQIQVJQLJIFUNH-UHFFFAOYSA-N
XLogP9.09
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.46
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine?
The IUPAC name of 5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine (CID 15879855) is 5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine?
The canonical SMILES for 5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine is Brc1cc(COC2CCCCO2)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(COC5CCCCO5)c4)cn3)nc2)c1.
What is the InChIKey of 5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine?
The InChIKey is WQIQVJQLJIFUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Br2N2O4/c35-29-15-23(21-41-33-5-1-3-11-39-33)13-27(17-29)25-7-9-31(37-19-25)32-10-8-26(20-38-32)28-14-24(16-30(36)18-28)22-42-34-6-2-4-12-40-34/h7-10,13-20,33-34H,1-6,11-12,21-22H2.
What are the key properties of 5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine?
5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine has a molecular weight of 694.46 g/mol, XLogP of 9.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-[5-[3-bromo-5-(oxan-2-yloxymethyl)phenyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 15879855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).