(1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide

C25H27CrNO5 — CID 134867539

IUPAC(1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide
SMILESCCCCc1cn(Cc2ccccc2)c(CCCC)cc1=[Cr].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C20H27N.5CO.Cr/c1-3-5-10-19-14-15-20(13-6-4-2)21(17-19)16-18-11-8-7-9-12-18;5*1-2;/h7-9,11-12,15,17H,3-6,10,13,16H2,1-2H3;;;;;;
InChIKeyVBCGOFAEWUHQEZ-UHFFFAOYSA-N
MW473.49 g/mol
LogP5.11
Rot. Bonds8

About (1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide

(1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide (PubChem CID 134867539) has the molecular formula C25H27CrNO5 and a molecular weight of 473.49 g/mol. Its IUPAC name is (1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide.

Molecular Properties

Compound Name(1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide
PubChem CID134867539
Molecular FormulaC25H27CrNO5
Molecular Weight473.49 g/mol
Exact Mass473.13
IUPAC Name(1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide
SMILESCCCCc1cn(Cc2ccccc2)c(CCCC)cc1=[Cr].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C20H27N.5CO.Cr/c1-3-5-10-19-14-15-20(13-6-4-2)21(17-19)16-18-11-8-7-9-12-18;5*1-2;/h7-9,11-12,15,17H,3-6,10,13,16H2,1-2H3;;;;;;
InChIKeyVBCGOFAEWUHQEZ-UHFFFAOYSA-N
XLogP5.11
TPSA104.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide?
The IUPAC name of (1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide (CID 134867539) is (1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide.
What is the SMILES notation for (1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide?
The canonical SMILES for (1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide is CCCCc1cn(Cc2ccccc2)c(CCCC)cc1=[Cr].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of (1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide?
The InChIKey is VBCGOFAEWUHQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N.5CO.Cr/c1-3-5-10-19-14-15-20(13-6-4-2)21(17-19)16-18-11-8-7-9-12-18;5*1-2;/h7-9,11-12,15,17H,3-6,10,13,16H2,1-2H3;;;;;;.
What are the key properties of (1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide?
(1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide has a molecular weight of 473.49 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,5-dibutyl-4-pyridinylidene)chromium;carbon monoxide is sourced from PubChem (CID 134867539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).