bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde

C30H32BrN4OP — CID 91536126

IUPACbromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde
SMILESC=Cc1cncn1C.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.Cn1cncc1C=O
InChIInChI=1S/C19H18BrP.C6H8N2.C5H6N2O/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-3-6-4-7-5-8(6)2;1-7-4-6-2-5(7)3-8/h2-16H,1H3;3-5H,1H2,2H3;2-4H,1H3
InChIKeyVGZATGUSRIEDSU-UHFFFAOYSA-N
MW575.49 g/mol
LogP5.75
Rot. Bonds5

About bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde

bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde (PubChem CID 91536126) has the molecular formula C30H32BrN4OP and a molecular weight of 575.49 g/mol. Its IUPAC name is bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde.

Molecular Properties

Compound Namebromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde
PubChem CID91536126
Molecular FormulaC30H32BrN4OP
Molecular Weight575.49 g/mol
Exact Mass574.15
IUPAC Namebromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde
SMILESC=Cc1cncn1C.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.Cn1cncc1C=O
InChIInChI=1S/C19H18BrP.C6H8N2.C5H6N2O/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-3-6-4-7-5-8(6)2;1-7-4-6-2-5(7)3-8/h2-16H,1H3;3-5H,1H2,2H3;2-4H,1H3
InChIKeyVGZATGUSRIEDSU-UHFFFAOYSA-N
XLogP5.75
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde?
The IUPAC name of bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde (CID 91536126) is bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde.
What is the SMILES notation for bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde?
The canonical SMILES for bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde is C=Cc1cncn1C.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.Cn1cncc1C=O.
What is the InChIKey of bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde?
The InChIKey is VGZATGUSRIEDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrP.C6H8N2.C5H6N2O/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-3-6-4-7-5-8(6)2;1-7-4-6-2-5(7)3-8/h2-16H,1H3;3-5H,1H2,2H3;2-4H,1H3.
What are the key properties of bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde?
bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde has a molecular weight of 575.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-methyl-triphenyl-λ5-phosphane;5-ethenyl-1-methylimidazole;3-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 91536126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).