ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide

C37H41BN2O2 — CID 145421867

IUPACethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC
InChIInChI=1S/C35H35BN2O2.C2H6/c1-25(27-13-9-7-10-14-27)37-33(31-19-17-30(18-20-31)29-15-11-8-12-16-29)38-26(2)28-21-23-32(24-22-28)36-39-34(3,4)35(5,6)40-36;1-2/h7-24H,2H2,1,3-6H3;1-2H3/b37-25+,38-33-;
InChIKeyVRPOEFUCSGGYIN-KMPJPUEPSA-N
MW556.56 g/mol
LogP8.61
Rot. Bonds6

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

ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide (PubChem CID 145421867) has the molecular formula C37H41BN2O2 and a molecular weight of 556.56 g/mol. Its IUPAC name is ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound Nameethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide
PubChem CID145421867
Molecular FormulaC37H41BN2O2
Molecular Weight556.56 g/mol
Exact Mass556.33
IUPAC Nameethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC
InChIInChI=1S/C35H35BN2O2.C2H6/c1-25(27-13-9-7-10-14-27)37-33(31-19-17-30(18-20-31)29-15-11-8-12-16-29)38-26(2)28-21-23-32(24-22-28)36-39-34(3,4)35(5,6)40-36;1-2/h7-24H,2H2,1,3-6H3;1-2H3/b37-25+,38-33-;
InChIKeyVRPOEFUCSGGYIN-KMPJPUEPSA-N
XLogP8.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 58.61
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 ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide?
The IUPAC name of ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide (CID 145421867) is ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide?
The canonical SMILES for ethane;4-phenyl-N-(1-phenylethylidene)-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)c1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC.
What is the InChIKey of ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide?
The InChIKey is VRPOEFUCSGGYIN-KMPJPUEPSA-N. The full InChI is InChI=1S/C35H35BN2O2.C2H6/c1-25(27-13-9-7-10-14-27)37-33(31-19-17-30(18-20-31)29-15-11-8-12-16-29)38-26(2)28-21-23-32(24-22-28)36-39-34(3,4)35(5,6)40-36;1-2/h7-24H,2H2,1,3-6H3;1-2H3/b37-25+,38-33-;.
What are the key properties of ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide?
ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide has a molecular weight of 556.56 g/mol, XLogP of 8.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-phenyl-N-(1-phenylethylidene)-N'-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 145421867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).