2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene

C22H21N2O3P — CID 23416789

IUPAC2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene
SMILESCOP12(OC)OC(c3ccccc3)=C(c3ccccc3)C1N=C1C=CC=CN12
InChIInChI=1S/C22H21N2O3P/c1-25-28(26-2)22(23-19-15-9-10-16-24(19)28)20(17-11-5-3-6-12-17)21(27-28)18-13-7-4-8-14-18/h3-16,22H,1-2H3
InChIKeyZEKQFOLJFCAZNS-UHFFFAOYSA-N
MW392.40 g/mol
LogP5.21
Rot. Bonds4

About 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene

2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene (PubChem CID 23416789) has the molecular formula C22H21N2O3P and a molecular weight of 392.40 g/mol. Its IUPAC name is 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene.

Molecular Properties

Compound Name2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene
PubChem CID23416789
Molecular FormulaC22H21N2O3P
Molecular Weight392.40 g/mol
Exact Mass392.13
IUPAC Name2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene
SMILESCOP12(OC)OC(c3ccccc3)=C(c3ccccc3)C1N=C1C=CC=CN12
InChIInChI=1S/C22H21N2O3P/c1-25-28(26-2)22(23-19-15-9-10-16-24(19)28)20(17-11-5-3-6-12-17)21(27-28)18-13-7-4-8-14-18/h3-16,22H,1-2H3
InChIKeyZEKQFOLJFCAZNS-UHFFFAOYSA-N
XLogP5.21
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene with MolForge

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Related Compounds

5-methoxy-2-methyl-3-phenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-2-ene
CID 23418141
3-methylsulfanyl-2-phenyl-2,3-dihydroimidazo[1,2-a]pyridine
CID 135045740
(1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
CID 101075562
2,2,2-triethoxy-4-methyl-5-phenyl-1,3,2λ5-dioxaphosphole
CID 23413150
7-methyl-8-phenyltricyclo[4.2.2.02,5]dec-7-ene
CID 15904382
methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762865
ditert-butyl-(3,3-dimethyl-1-phenyl-4-trimethylsilyl-4aH-2,3-benzoxasilin-4-yl)-methylsilane
CID 15784111
2,5-dimethyl-3,6-diphenyl-1,4-dioxine
CID 86144116
methoxy-diphenyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)silane
CID 102274774
methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
CID 165364058
4-(methoxyiminomethyl)-3-phenyl-1,4-dihydropyrazol-5-one
CID 3780194
trimethyl-[(1S,4R)-2,3,5-triphenyl-4-trimethylsilylcyclopent-2-en-1-yl]silane
CID 122210293

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene?
The IUPAC name of 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene (CID 23416789) is 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene.
What is the SMILES notation for 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene?
The canonical SMILES for 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene is COP12(OC)OC(c3ccccc3)=C(c3ccccc3)C1N=C1C=CC=CN12.
What is the InChIKey of 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene?
The InChIKey is ZEKQFOLJFCAZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2O3P/c1-25-28(26-2)22(23-19-15-9-10-16-24(19)28)20(17-11-5-3-6-12-17)21(27-28)18-13-7-4-8-14-18/h3-16,22H,1-2H3.
What are the key properties of 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene?
2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene has a molecular weight of 392.40 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-4,5-diphenyl-3-oxa-1,7-diaza-2λ5-phosphatricyclo[6.4.0.02,6]dodeca-4,7,9,11-tetraene is sourced from PubChem (CID 23416789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).