2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol

C29H25N2O2+ — CID 59871570

IUPAC2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol
SMILESOc1ccccc1/C=[N+]1\COc2ccccc2/C=N\C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C29H24N2O2/c32-26-17-9-7-16-25(26)20-31-21-33-27-18-10-8-15-24(27)19-30-28(22-11-3-1-4-12-22)29(31)23-13-5-2-6-14-23/h1-20,28-29H,21H2/p+1/b30-19-
InChIKeyYNIFWZBMVIGPFE-FSGOGVSDSA-O
MW433.53 g/mol
LogP5.78
Rot. Bonds3

About 2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol

2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol (PubChem CID 59871570) has the molecular formula C29H25N2O2+ and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol.

Molecular Properties

Compound Name2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol
PubChem CID59871570
Molecular FormulaC29H25N2O2+
Molecular Weight433.53 g/mol
Exact Mass433.19
IUPAC Name2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol
SMILESOc1ccccc1/C=[N+]1\COc2ccccc2/C=N\C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C29H24N2O2/c32-26-17-9-7-16-25(26)20-31-21-33-27-18-10-8-15-24(27)19-30-28(22-11-3-1-4-12-22)29(31)23-13-5-2-6-14-23/h1-20,28-29H,21H2/p+1/b30-19-
InChIKeyYNIFWZBMVIGPFE-FSGOGVSDSA-O
XLogP5.78
TPSA44.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol?
The IUPAC name of 2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol (CID 59871570) is 2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol.
What is the SMILES notation for 2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol?
The canonical SMILES for 2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol is Oc1ccccc1/C=[N+]1\COc2ccccc2/C=N\C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of 2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol?
The InChIKey is YNIFWZBMVIGPFE-FSGOGVSDSA-O. The full InChI is InChI=1S/C29H24N2O2/c32-26-17-9-7-16-25(26)20-31-21-33-27-18-10-8-15-24(27)19-30-28(22-11-3-1-4-12-22)29(31)23-13-5-2-6-14-23/h1-20,28-29H,21H2/p+1/b30-19-.
What are the key properties of 2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol?
2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol has a molecular weight of 433.53 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(4,5-diphenyl-4,5-dihydro-2H-1,3,6-benzoxadiazonin-3-ium-3-ylidene)methyl]phenol is sourced from PubChem (CID 59871570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).