[1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium

C28H25CrN — CID 135004965

IUPAC[1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium
SMILESCCCCN1C(c2ccccc2)=C(C(=[Cr])C#Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C28H25N.Cr/c1-2-3-22-29-27(24-17-9-5-10-18-24)26(28(29)25-19-11-6-12-20-25)21-13-16-23-14-7-4-8-15-23;/h4-12,14-15,17-20,27H,2-3,22H2,1H3;
InChIKeyCSKGENPRXGEVDM-UHFFFAOYSA-N
MW427.51 g/mol
LogP6.03
Rot. Bonds6

About [1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium

[1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium (PubChem CID 135004965) has the molecular formula C28H25CrN and a molecular weight of 427.51 g/mol. Its IUPAC name is [1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium.

Molecular Properties

Compound Name[1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium
PubChem CID135004965
Molecular FormulaC28H25CrN
Molecular Weight427.51 g/mol
Exact Mass427.14
IUPAC Name[1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium
SMILESCCCCN1C(c2ccccc2)=C(C(=[Cr])C#Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C28H25N.Cr/c1-2-3-22-29-27(24-17-9-5-10-18-24)26(28(29)25-19-11-6-12-20-25)21-13-16-23-14-7-4-8-15-23;/h4-12,14-15,17-20,27H,2-3,22H2,1H3;
InChIKeyCSKGENPRXGEVDM-UHFFFAOYSA-N
XLogP6.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1-butyl-2,4-diphenyl-2H-azet-3-yl)-phenylmethylidene]chromium;carbon monoxide
CID 135004204
ethyl 2-amino-3-butyl-4,6-diphenyl-4H-pyrimidine-5-carboxylate
CID 10691005
[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864
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
5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione
CID 71396676
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
3-butyl-2-phenyl-2H-1,3-benzothiazole
CID 162687849

Frequently Asked Questions

What is the IUPAC name of [1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium?
The IUPAC name of [1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium (CID 135004965) is [1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium.
What is the SMILES notation for [1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium?
The canonical SMILES for [1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium is CCCCN1C(c2ccccc2)=C(C(=[Cr])C#Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of [1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium?
The InChIKey is CSKGENPRXGEVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N.Cr/c1-2-3-22-29-27(24-17-9-5-10-18-24)26(28(29)25-19-11-6-12-20-25)21-13-16-23-14-7-4-8-15-23;/h4-12,14-15,17-20,27H,2-3,22H2,1H3;.
What are the key properties of [1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium?
[1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium has a molecular weight of 427.51 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium is sourced from PubChem (CID 135004965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).