4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine

C54H45N2O4+ — CID 23928621

IUPAC4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine
SMILESC(=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)\c1ccnc(-c2cc(/C=C/c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)cc[nH+]2)c1
InChIInChI=1S/C54H44N2O4/c1-5-13-45(14-6-1)37-57-51-27-25-41(35-53(51)59-39-47-17-9-3-10-18-47)21-23-43-29-31-55-49(33-43)50-34-44(30-32-56-50)24-22-42-26-28-52(58-38-46-15-7-2-8-16-46)54(36-42)60-40-48-19-11-4-12-20-48/h1-36H,37-40H2/p+1/b23-21+,24-22+
InChIKeyPIYYKKKGEBHRDM-MBALSZOMSA-O
MW785.96 g/mol
LogP12.22
Rot. Bonds17

About 4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine

4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine (PubChem CID 23928621) has the molecular formula C54H45N2O4+ and a molecular weight of 785.96 g/mol. Its IUPAC name is 4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine
PubChem CID23928621
Molecular FormulaC54H45N2O4+
Molecular Weight785.96 g/mol
Exact Mass785.34
IUPAC Name4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine
SMILESC(=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)\c1ccnc(-c2cc(/C=C/c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)cc[nH+]2)c1
InChIInChI=1S/C54H44N2O4/c1-5-13-45(14-6-1)37-57-51-27-25-41(35-53(51)59-39-47-17-9-3-10-18-47)21-23-43-29-31-55-49(33-43)50-34-44(30-32-56-50)24-22-42-26-28-52(58-38-46-15-7-2-8-16-46)54(36-42)60-40-48-19-11-4-12-20-48/h1-36H,37-40H2/p+1/b23-21+,24-22+
InChIKeyPIYYKKKGEBHRDM-MBALSZOMSA-O
XLogP12.22
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.96
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine?
The IUPAC name of 4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine (CID 23928621) is 4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine.
What is the SMILES notation for 4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine?
The canonical SMILES for 4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine is C(=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)\c1ccnc(-c2cc(/C=C/c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)cc[nH+]2)c1.
What is the InChIKey of 4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine?
The InChIKey is PIYYKKKGEBHRDM-MBALSZOMSA-O. The full InChI is InChI=1S/C54H44N2O4/c1-5-13-45(14-6-1)37-57-51-27-25-41(35-53(51)59-39-47-17-9-3-10-18-47)21-23-43-29-31-55-49(33-43)50-34-44(30-32-56-50)24-22-42-26-28-52(58-38-46-15-7-2-8-16-46)54(36-42)60-40-48-19-11-4-12-20-48/h1-36H,37-40H2/p+1/b23-21+,24-22+.
What are the key properties of 4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine?
4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine has a molecular weight of 785.96 g/mol, XLogP of 12.22, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-2-[4-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]pyridin-1-ium-2-yl]pyridine is sourced from PubChem (CID 23928621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).