(1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane

C25H23BCl2N2O — CID 11503294

IUPAC(1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane
SMILESCc1ccc(B(OCc2cn(Cc3ccccc3)cn2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C25H23BCl2N2O/c1-18-8-10-21(12-24(18)27)26(22-11-9-19(2)25(28)13-22)31-16-23-15-30(17-29-23)14-20-6-4-3-5-7-20/h3-13,15,17H,14,16H2,1-2H3
InChIKeyANLMHKLZFZDSAE-UHFFFAOYSA-N
MW449.19 g/mol
LogP5.18
Rot. Bonds7

About (1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane

(1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane (PubChem CID 11503294) has the molecular formula C25H23BCl2N2O and a molecular weight of 449.19 g/mol. Its IUPAC name is (1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane.

Molecular Properties

Compound Name(1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane
PubChem CID11503294
Molecular FormulaC25H23BCl2N2O
Molecular Weight449.19 g/mol
Exact Mass448.13
IUPAC Name(1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane
SMILESCc1ccc(B(OCc2cn(Cc3ccccc3)cn2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C25H23BCl2N2O/c1-18-8-10-21(12-24(18)27)26(22-11-9-19(2)25(28)13-22)31-16-23-15-30(17-29-23)14-20-6-4-3-5-7-20/h3-13,15,17H,14,16H2,1-2H3
InChIKeyANLMHKLZFZDSAE-UHFFFAOYSA-N
XLogP5.18
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.19
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane?
The IUPAC name of (1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane (CID 11503294) is (1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane.
What is the SMILES notation for (1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane?
The canonical SMILES for (1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane is Cc1ccc(B(OCc2cn(Cc3ccccc3)cn2)c2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of (1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane?
The InChIKey is ANLMHKLZFZDSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BCl2N2O/c1-18-8-10-21(12-24(18)27)26(22-11-9-19(2)25(28)13-22)31-16-23-15-30(17-29-23)14-20-6-4-3-5-7-20/h3-13,15,17H,14,16H2,1-2H3.
What are the key properties of (1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane?
(1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane has a molecular weight of 449.19 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylimidazol-4-yl)methoxy-bis(3-chloro-4-methylphenyl)borane is sourced from PubChem (CID 11503294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).