2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate

C21H16N2O — CID 13017105

IUPAC2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate
SMILES[O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H16N2O/c24-21-20(18-14-8-3-9-15-18)23(22-21)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,20H
InChIKeyRTMSRFFTYOJWDA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.97
Rot. Bonds3

About 2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate

2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate (PubChem CID 13017105) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate.

Molecular Properties

Compound Name2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate
PubChem CID13017105
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate
SMILES[O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H16N2O/c24-21-20(18-14-8-3-9-15-18)23(22-21)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,20H
InChIKeyRTMSRFFTYOJWDA-UHFFFAOYSA-N
XLogP2.97
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Benzhydrylideneamino)-(3,4-difluorophenyl)methyl]cyclobutan-1-ol
CID 22993532
(2Z)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199809
(2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate
CID 134925522
2-methoxy-1-phenyl-N-[(1R)-1-phenylethyl]ethanimine
CID 135039730
(2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 135076445
(3RS,6SR)-2,5-dimethoxy-3,6-diphenyl-3,6-dihydropyrazine
CID 139055196
(3RS,6RS)-2,5-dimethoxy-3,6-diphenyl-3,6-dihydropyrazine
CID 139055197
(2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 166446312
N-benzhydryl-2-(3,4-dihydro-2H-pyrrol-5-yl)-1-phenylethanimine
CID 53639587
(2S)-2-(1-phenylethylideneamino)-2-(2-phenylphenyl)ethanol
CID 143066047
2-Fluoren-9-ylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 154070878
(2R)-2-(benzhydrylideneamino)-2-phenylethanol
CID 10335031

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate?
The IUPAC name of 2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate (CID 13017105) is 2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate.
What is the SMILES notation for 2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate?
The canonical SMILES for 2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate is [O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)C1c1ccccc1.
What is the InChIKey of 2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate?
The InChIKey is RTMSRFFTYOJWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O/c24-21-20(18-14-8-3-9-15-18)23(22-21)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,20H.
What are the key properties of 2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate?
2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate has a molecular weight of 312.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate is sourced from PubChem (CID 13017105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).