[(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide

C31H25CrNO5 — CID 135004204

IUPAC[(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide
SMILESCCCCN1C(c2ccccc2)=C(C(=[Cr])c2ccccc2)C1c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C26H25N.5CO.Cr/c1-2-3-19-27-25(22-15-9-5-10-16-22)24(20-21-13-7-4-8-14-21)26(27)23-17-11-6-12-18-23;5*1-2;/h4-18,25H,2-3,19H2,1H3;;;;;;
InChIKeyDTAJAPRYJRXSHZ-UHFFFAOYSA-N
MW543.54 g/mol
LogP5.83
Rot. Bonds7

About [(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide

[(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide (PubChem CID 135004204) has the molecular formula C31H25CrNO5 and a molecular weight of 543.54 g/mol. Its IUPAC name is [(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide.

Molecular Properties

Compound Name[(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide
PubChem CID135004204
Molecular FormulaC31H25CrNO5
Molecular Weight543.54 g/mol
Exact Mass543.11
IUPAC Name[(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide
SMILESCCCCN1C(c2ccccc2)=C(C(=[Cr])c2ccccc2)C1c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C26H25N.5CO.Cr/c1-2-3-19-27-25(22-15-9-5-10-16-22)24(20-21-13-7-4-8-14-21)26(27)23-17-11-6-12-18-23;5*1-2;/h4-18,25H,2-3,19H2,1H3;;;;;;
InChIKeyDTAJAPRYJRXSHZ-UHFFFAOYSA-N
XLogP5.83
TPSA102.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium
CID 135004965
5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione
CID 71396676
ethyl 2-amino-3-butyl-4,6-diphenyl-4H-pyrimidine-5-carboxylate
CID 10691005
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98331858
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
1,3-dibutyl-4,5-dimethyl-2-phenyl-2H-imidazole;hydroiodide
CID 174891978
4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole
CID 71400615
(5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one
CID 97301803
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476
(2S,3S)-1-butyl-2,3-diphenylaziridine
CID 102330733
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98409913

Frequently Asked Questions

What is the IUPAC name of [(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide?
The IUPAC name of [(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide (CID 135004204) is [(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide.
What is the SMILES notation for [(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide?
The canonical SMILES for [(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide is CCCCN1C(c2ccccc2)=C(C(=[Cr])c2ccccc2)C1c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of [(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide?
The InChIKey is DTAJAPRYJRXSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N.5CO.Cr/c1-2-3-19-27-25(22-15-9-5-10-16-22)24(20-21-13-7-4-8-14-21)26(27)23-17-11-6-12-18-23;5*1-2;/h4-18,25H,2-3,19H2,1H3;;;;;;.
What are the key properties of [(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide?
[(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide has a molecular weight of 543.54 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide is sourced from PubChem (CID 135004204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).