[4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone

C58H42N4O3+4 — CID 59839201

IUPAC[4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(Oc5ccc(-[n+]6ccc(-c7cc[n+](-c8ccc(C(=O)c9ccccc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H42N4O3/c63-57(47-7-3-1-4-8-47)49-11-15-51(16-12-49)59-35-27-43(28-36-59)45-31-39-61(40-32-45)53-19-23-55(24-20-53)65-56-25-21-54(22-26-56)62-41-33-46(34-42-62)44-29-37-60(38-30-44)52-17-13-50(14-18-52)58(64)48-9-5-2-6-10-48/h1-42H/q+4
InChIKeyDNWDMSCGOMNETK-UHFFFAOYSA-N
MW843.00 g/mol
LogP10.38
Rot. Bonds12

About [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone

[4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone (PubChem CID 59839201) has the molecular formula C58H42N4O3+4 and a molecular weight of 843.00 g/mol. Its IUPAC name is [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
PubChem CID59839201
Molecular FormulaC58H42N4O3+4
Molecular Weight843.00 g/mol
Exact Mass842.32
IUPAC Name[4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(Oc5ccc(-[n+]6ccc(-c7cc[n+](-c8ccc(C(=O)c9ccccc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H42N4O3/c63-57(47-7-3-1-4-8-47)49-11-15-51(16-12-49)59-35-27-43(28-36-59)45-31-39-61(40-32-45)53-19-23-55(24-20-53)65-56-25-21-54(22-26-56)62-41-33-46(34-42-62)44-29-37-60(38-30-44)52-17-13-50(14-18-52)58(64)48-9-5-2-6-10-48/h1-42H/q+4
InChIKeyDNWDMSCGOMNETK-UHFFFAOYSA-N
XLogP10.38
TPSA58.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.00
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone?
The IUPAC name of [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone (CID 59839201) is [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(Oc5ccc(-[n+]6ccc(-c7cc[n+](-c8ccc(C(=O)c9ccccc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone?
The InChIKey is DNWDMSCGOMNETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4O3/c63-57(47-7-3-1-4-8-47)49-11-15-51(16-12-49)59-35-27-43(28-36-59)45-31-39-61(40-32-45)53-19-23-55(24-20-53)65-56-25-21-54(22-26-56)62-41-33-46(34-42-62)44-29-37-60(38-30-44)52-17-13-50(14-18-52)58(64)48-9-5-2-6-10-48/h1-42H/q+4.
What are the key properties of [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone?
[4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone has a molecular weight of 843.00 g/mol, XLogP of 10.38, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-[4-[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 59839201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).