6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium

C34H25N3O3+2 — CID 91568262

IUPAC6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium
SMILESCOc1ccccc1-c1oc2ccccc2[n+]1C1Oc2ccccc2-c2n(-c3ccccc3)c3ccccc3[n+]21
InChIInChI=1S/C34H25N3O3/c1-38-29-20-10-6-16-25(29)33-37(28-19-9-12-22-31(28)39-33)34-36-27-18-8-7-17-26(27)35(23-13-3-2-4-14-23)32(36)24-15-5-11-21-30(24)40-34/h2-22,34H,1H3/q+2
InChIKeyPDHRDXKJRBTLGN-UHFFFAOYSA-N
MW523.59 g/mol
LogP6.69
Rot. Bonds4

About 6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium

6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium (PubChem CID 91568262) has the molecular formula C34H25N3O3+2 and a molecular weight of 523.59 g/mol. Its IUPAC name is 6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium.

Molecular Properties

Compound Name6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium
PubChem CID91568262
Molecular FormulaC34H25N3O3+2
Molecular Weight523.59 g/mol
Exact Mass523.19
IUPAC Name6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium
SMILESCOc1ccccc1-c1oc2ccccc2[n+]1C1Oc2ccccc2-c2n(-c3ccccc3)c3ccccc3[n+]21
InChIInChI=1S/C34H25N3O3/c1-38-29-20-10-6-16-25(29)33-37(28-19-9-12-22-31(28)39-33)34-36-27-18-8-7-17-26(27)35(23-13-3-2-4-14-23)32(36)24-15-5-11-21-30(24)40-34/h2-22,34H,1H3/q+2
InChIKeyPDHRDXKJRBTLGN-UHFFFAOYSA-N
XLogP6.69
TPSA44.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium
CID 21301911
beryllium;lithium;alumane;ethane;hydride;2-(2-methoxyphenyl)-3-methyl-1,3-benzoxazol-3-ium;bis(2-(2-methoxyphenyl)-3-methyl-5-phenyl-1,3,4-oxadiazol-3-ium)
CID 158917909
zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium
CID 162483832
3-[2-(2-dibenzofuran-4-ylphenoxy)phenyl]-9-phenylcarbazole
CID 145345442
5-methoxy-2,9-diphenylcarbazole
CID 174281532
6-ethyl-6-methyl-12-phenyl-5H-benzimidazolo[2,1-a]isoquinolin-7-ium
CID 123166078
1-methoxy-2-[4-[4-(2-methoxyphenyl)phenyl]phenyl]benzene
CID 86116478
2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464940
4-(2-methoxyphenyl)-N,N-dimethylpyrrolo[1,2-b]pyridazine-2-carboxamide
CID 134788455
8-(2-methoxyphenyl)-17-(9-phenylcarbazol-3-yl)-14,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 145354139
5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium?
The IUPAC name of 6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium (CID 91568262) is 6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium.
What is the SMILES notation for 6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium?
The canonical SMILES for 6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium is COc1ccccc1-c1oc2ccccc2[n+]1C1Oc2ccccc2-c2n(-c3ccccc3)c3ccccc3[n+]21.
What is the InChIKey of 6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium?
The InChIKey is PDHRDXKJRBTLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O3/c1-38-29-20-10-6-16-25(29)33-37(28-19-9-12-22-31(28)39-33)34-36-27-18-8-7-17-26(27)35(23-13-3-2-4-14-23)32(36)24-15-5-11-21-30(24)40-34/h2-22,34H,1H3/q+2.
What are the key properties of 6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium?
6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium has a molecular weight of 523.59 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 91568262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).