(1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene

C45H32N12O4 — CID 122549704

IUPAC(1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene
SMILES[O-][n+]1ccc(/N=N/c2ccc(C(c3ccc(/N=N/c4cc[n+]([O-])cc4)cc3)(c3ccc(/N=N/c4cc[n+]([O-])cc4)cc3)c3ccc(/N=N/c4cc[n+]([O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C45H32N12O4/c58-54-25-17-41(18-26-54)50-46-37-9-1-33(2-10-37)45(34-3-11-38(12-4-34)47-51-42-19-27-55(59)28-20-42,35-5-13-39(14-6-35)48-52-43-21-29-56(60)30-22-43)36-7-15-40(16-8-36)49-53-44-23-31-57(61)32-24-44/h1-32H/b50-46+,51-47+,52-48+,53-49+
InChIKeyHRXHEEBUFFYZNW-NFWAUSTCSA-N
MW804.83 g/mol
LogP10.26
Rot. Bonds12

About (1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene

(1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene (PubChem CID 122549704) has the molecular formula C45H32N12O4 and a molecular weight of 804.83 g/mol. Its IUPAC name is (1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene.

Molecular Properties

Compound Name(1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene
PubChem CID122549704
Molecular FormulaC45H32N12O4
Molecular Weight804.83 g/mol
Exact Mass804.27
IUPAC Name(1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene
SMILES[O-][n+]1ccc(/N=N/c2ccc(C(c3ccc(/N=N/c4cc[n+]([O-])cc4)cc3)(c3ccc(/N=N/c4cc[n+]([O-])cc4)cc3)c3ccc(/N=N/c4cc[n+]([O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C45H32N12O4/c58-54-25-17-41(18-26-54)50-46-37-9-1-33(2-10-37)45(34-3-11-38(12-4-34)47-51-42-19-27-55(59)28-20-42,35-5-13-39(14-6-35)48-52-43-21-29-56(60)30-22-43)36-7-15-40(16-8-36)49-53-44-23-31-57(61)32-24-44/h1-32H/b50-46+,51-47+,52-48+,53-49+
InChIKeyHRXHEEBUFFYZNW-NFWAUSTCSA-N
XLogP10.26
TPSA206.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.83
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene?
The IUPAC name of (1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene (CID 122549704) is (1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene.
What is the SMILES notation for (1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene?
The canonical SMILES for (1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene is [O-][n+]1ccc(/N=N/c2ccc(C(c3ccc(/N=N/c4cc[n+]([O-])cc4)cc3)(c3ccc(/N=N/c4cc[n+]([O-])cc4)cc3)c3ccc(/N=N/c4cc[n+]([O-])cc4)cc3)cc2)cc1.
What is the InChIKey of (1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene?
The InChIKey is HRXHEEBUFFYZNW-NFWAUSTCSA-N. The full InChI is InChI=1S/C45H32N12O4/c58-54-25-17-41(18-26-54)50-46-37-9-1-33(2-10-37)45(34-3-11-38(12-4-34)47-51-42-19-27-55(59)28-20-42,35-5-13-39(14-6-35)48-52-43-21-29-56(60)30-22-43)36-7-15-40(16-8-36)49-53-44-23-31-57(61)32-24-44/h1-32H/b50-46+,51-47+,52-48+,53-49+.
What are the key properties of (1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene?
(1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene has a molecular weight of 804.83 g/mol, XLogP of 10.26, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidopyridin-1-ium-4-yl)-[4-[tris[4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl]methyl]phenyl]diazene is sourced from PubChem (CID 122549704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).