N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine

C33H24BN — CID 102027059

IUPACN-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine
SMILESC(=N/c1ccc2cc3ccccc3cc2c1)\c1ccccc1B(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H24BN/c1-3-14-30(15-4-1)34(31-16-5-2-6-17-31)33-18-10-9-13-28(33)24-35-32-20-19-27-21-25-11-7-8-12-26(25)22-29(27)23-32/h1-24H/b35-24+
InChIKeyXAZIQTOWQCDGIA-JWHWKPFMSA-N
MW445.37 g/mol
LogP6.26
Rot. Bonds5

About N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine

N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine (PubChem CID 102027059) has the molecular formula C33H24BN and a molecular weight of 445.37 g/mol. Its IUPAC name is N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine.

Molecular Properties

Compound NameN-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine
PubChem CID102027059
Molecular FormulaC33H24BN
Molecular Weight445.37 g/mol
Exact Mass445.20
IUPAC NameN-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine
SMILESC(=N/c1ccc2cc3ccccc3cc2c1)\c1ccccc1B(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H24BN/c1-3-14-30(15-4-1)34(31-16-5-2-6-17-31)33-18-10-9-13-28(33)24-35-32-20-19-27-21-25-11-7-8-12-26(25)22-29(27)23-32/h1-24H/b35-24+
InChIKeyXAZIQTOWQCDGIA-JWHWKPFMSA-N
XLogP6.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine?
The IUPAC name of N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine (CID 102027059) is N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine.
What is the SMILES notation for N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine?
The canonical SMILES for N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine is C(=N/c1ccc2cc3ccccc3cc2c1)\c1ccccc1B(c1ccccc1)c1ccccc1.
What is the InChIKey of N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine?
The InChIKey is XAZIQTOWQCDGIA-JWHWKPFMSA-N. The full InChI is InChI=1S/C33H24BN/c1-3-14-30(15-4-1)34(31-16-5-2-6-17-31)33-18-10-9-13-28(33)24-35-32-20-19-27-21-25-11-7-8-12-26(25)22-29(27)23-32/h1-24H/b35-24+.
What are the key properties of N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine?
N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine has a molecular weight of 445.37 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-anthracen-2-yl-1-(2-diphenylboranylphenyl)methanimine is sourced from PubChem (CID 102027059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).