2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium

C25H20NO5+ — CID 134912639

IUPAC2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium
SMILESCOc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)cc(-c3ccc(OC)cc3)[o+]2)cc1
InChIInChI=1S/C25H20NO5/c1-29-22-10-6-17(7-11-22)24-15-20(19-4-3-5-21(14-19)26(27)28)16-25(31-24)18-8-12-23(30-2)13-9-18/h3-16H,1-2H3/q+1
InChIKeyKJXUIYONZWPFNK-UHFFFAOYSA-N
MW414.44 g/mol
LogP6.49
Rot. Bonds6

About 2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium

2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium (PubChem CID 134912639) has the molecular formula C25H20NO5+ and a molecular weight of 414.44 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium
PubChem CID134912639
Molecular FormulaC25H20NO5+
Molecular Weight414.44 g/mol
Exact Mass414.13
IUPAC Name2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium
SMILESCOc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)cc(-c3ccc(OC)cc3)[o+]2)cc1
InChIInChI=1S/C25H20NO5/c1-29-22-10-6-17(7-11-22)24-15-20(19-4-3-5-21(14-19)26(27)28)16-25(31-24)18-8-12-23(30-2)13-9-18/h3-16H,1-2H3/q+1
InChIKeyKJXUIYONZWPFNK-UHFFFAOYSA-N
XLogP6.49
TPSA72.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(4-methoxyphenyl)-4-phenylpyrylium perchlorate
CID 2884638
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
4-ethoxy-2-(4-methoxyphenyl)-6-nitrochromenylium
CID 21177874
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171
2,6-dinaphthalen-2-yl-4-(4-nitrophenyl)pyrylium
CID 101269925
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
8-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23770960
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium?
The IUPAC name of 2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium (CID 134912639) is 2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium is COc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)cc(-c3ccc(OC)cc3)[o+]2)cc1.
What is the InChIKey of 2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium?
The InChIKey is KJXUIYONZWPFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20NO5/c1-29-22-10-6-17(7-11-22)24-15-20(19-4-3-5-21(14-19)26(27)28)16-25(31-24)18-8-12-23(30-2)13-9-18/h3-16H,1-2H3/q+1.
What are the key properties of 2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium?
2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium has a molecular weight of 414.44 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium is sourced from PubChem (CID 134912639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).