2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine

C25H19NO — CID 135026403

IUPAC2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine
SMILESC(=C1C2C3OC(c4ccccc43)C12)/C(=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19NO/c1-3-9-16(10-4-1)21(26-17-11-5-2-6-12-17)15-20-22-23(20)25-19-14-8-7-13-18(19)24(22)27-25/h1-15,22-25H/b20-15?,26-21-
InChIKeyAJRDQBCFINOXKI-UDULVQCLSA-N
MW349.43 g/mol
LogP5.81
Rot. Bonds3

About 2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine

2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine (PubChem CID 135026403) has the molecular formula C25H19NO and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine.

Molecular Properties

Compound Name2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine
PubChem CID135026403
Molecular FormulaC25H19NO
Molecular Weight349.43 g/mol
Exact Mass349.15
IUPAC Name2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine
SMILESC(=C1C2C3OC(c4ccccc43)C12)/C(=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19NO/c1-3-9-16(10-4-1)21(26-17-11-5-2-6-12-17)15-20-22-23(20)25-19-14-8-7-13-18(19)24(22)27-25/h1-15,22-25H/b20-15?,26-21-
InChIKeyAJRDQBCFINOXKI-UDULVQCLSA-N
XLogP5.81
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

gallium;[(E)-1,3-diphenyl-3-phenyliminoprop-1-enyl]-phenylazanide;dichloride
CID 122211060
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
CID 74438019
2-(4-chlorophenyl)-N-phenyl-2-phenyliminoethanimine oxide
CID 13221738
sodium N-phenylbenzenecarboximidate
CID 101478237
(NE)-N-[(2E)-2-[(E)-[(2Z)-2-hydroxyimino-2-phenylethylidene]hydrazinylidene]-1-phenylethylidene]hydroxylamine
CID 136643584
(1S,3R)-1,3-dihydro-2-benzofuran-1,3-diol
CID 45117222
(1R,8R,9R,11R)-10,12-dioxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 98543355
(E)-3-(3-fluorophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
CID 25262144
N,1-diphenylbut-3-en-1-imine
CID 12676193
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
[(2-hydroxyimino-1-phenylethylidene)amino]thiourea
CID 151020429

Frequently Asked Questions

What is the IUPAC name of 2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine?
The IUPAC name of 2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine (CID 135026403) is 2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine.
What is the SMILES notation for 2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine?
The canonical SMILES for 2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine is C(=C1C2C3OC(c4ccccc43)C12)/C(=N/c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine?
The InChIKey is AJRDQBCFINOXKI-UDULVQCLSA-N. The full InChI is InChI=1S/C25H19NO/c1-3-9-16(10-4-1)21(26-17-11-5-2-6-12-17)15-20-22-23(20)25-19-14-8-7-13-18(19)24(22)27-25/h1-15,22-25H/b20-15?,26-21-.
What are the key properties of 2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine?
2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine has a molecular weight of 349.43 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-trien-10-ylidene)-N,1-diphenylethanimine is sourced from PubChem (CID 135026403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).