4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide

C41H39BN2O2 — CID 145422010

IUPAC4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C41H39BN2O2/c1-29(31-17-19-35(20-18-31)33-13-9-7-10-14-33)43-39(37-23-21-36(22-24-37)34-15-11-8-12-16-34)44-30(2)32-25-27-38(28-26-32)42-45-40(3,4)41(5,6)46-42/h7-28H,2H2,1,3-6H3/b43-29+,44-39-
InChIKeyJZCTWUFLSPJPIZ-GFVGXAGISA-N
MW602.59 g/mol
LogP9.25
Rot. Bonds7

About 4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide

4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide (PubChem CID 145422010) has the molecular formula C41H39BN2O2 and a molecular weight of 602.59 g/mol. Its IUPAC name is 4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide
PubChem CID145422010
Molecular FormulaC41H39BN2O2
Molecular Weight602.59 g/mol
Exact Mass602.31
IUPAC Name4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C41H39BN2O2/c1-29(31-17-19-35(20-18-31)33-13-9-7-10-14-33)43-39(37-23-21-36(22-24-37)34-15-11-8-12-16-34)44-30(2)32-25-27-38(28-26-32)42-45-40(3,4)41(5,6)46-42/h7-28H,2H2,1,3-6H3/b43-29+,44-39-
InChIKeyJZCTWUFLSPJPIZ-GFVGXAGISA-N
XLogP9.25
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide?
The IUPAC name of 4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide (CID 145422010) is 4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for 4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide?
The canonical SMILES for 4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide is C=C(/N=C(\N=C(/C)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide?
The InChIKey is JZCTWUFLSPJPIZ-GFVGXAGISA-N. The full InChI is InChI=1S/C41H39BN2O2/c1-29(31-17-19-35(20-18-31)33-13-9-7-10-14-33)43-39(37-23-21-36(22-24-37)34-15-11-8-12-16-34)44-30(2)32-25-27-38(28-26-32)42-45-40(3,4)41(5,6)46-42/h7-28H,2H2,1,3-6H3/b43-29+,44-39-.
What are the key properties of 4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide?
4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide has a molecular weight of 602.59 g/mol, XLogP of 9.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 145422010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).