3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium

C56H44N5O3S+3 — CID 91289731

IUPAC3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2-c1ccccn1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccs1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccncc1
InChIInChI=1S/2C19H15N2O.C18H14NOS/c1-2-8-16(9-3-1)21-13-15-7-6-10-17(19(15)22-14-21)18-11-4-5-12-20-18;1-2-6-17(7-3-1)21-13-16-5-4-8-18(19(16)22-14-21)15-9-11-20-12-10-15;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)20-13-19)17-10-5-11-21-17/h2*1-13H,14H2;1-12H,13H2/q3*+1
InChIKeyDWNJDDQBKCNDHS-UHFFFAOYSA-N
MW867.07 g/mol
LogP12.25
Rot. Bonds6

About 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium

3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium (PubChem CID 91289731) has the molecular formula C56H44N5O3S+3 and a molecular weight of 867.07 g/mol. Its IUPAC name is 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium
PubChem CID91289731
Molecular FormulaC56H44N5O3S+3
Molecular Weight867.07 g/mol
Exact Mass866.31
IUPAC Name3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2-c1ccccn1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccs1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccncc1
InChIInChI=1S/2C19H15N2O.C18H14NOS/c1-2-8-16(9-3-1)21-13-15-7-6-10-17(19(15)22-14-21)18-11-4-5-12-20-18;1-2-6-17(7-3-1)21-13-16-5-4-8-18(19(16)22-14-21)15-9-11-20-12-10-15;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)20-13-19)17-10-5-11-21-17/h2*1-13H,14H2;1-12H,13H2/q3*+1
InChIKeyDWNJDDQBKCNDHS-UHFFFAOYSA-N
XLogP12.25
TPSA62.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.07
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium (CID 91289731) is 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccccc2)COc2c1cccc2-c1ccccn1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccs1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccncc1.
What is the InChIKey of 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?
The InChIKey is DWNJDDQBKCNDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15N2O.C18H14NOS/c1-2-8-16(9-3-1)21-13-15-7-6-10-17(19(15)22-14-21)18-11-4-5-12-20-18;1-2-6-17(7-3-1)21-13-16-5-4-8-18(19(16)22-14-21)15-9-11-20-12-10-15;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)20-13-19)17-10-5-11-21-17/h2*1-13H,14H2;1-12H,13H2/q3*+1.
What are the key properties of 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?
3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium has a molecular weight of 867.07 g/mol, XLogP of 12.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91289731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).