N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide

C40H40BN3O2 — CID 145073019

IUPACN'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide
SMILESCC(/N=C(/N=C(\N)c1cccc(-c2cccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40BN3O2/c1-28(29-15-8-6-9-16-29)43-38(30-17-10-7-11-18-30)44-37(42)35-23-13-21-33(26-35)31-19-12-20-32(25-31)34-22-14-24-36(27-34)41-45-39(2,3)40(4,5)46-41/h6-28H,1-5H3,(H2,42,43,44)
InChIKeyNEKMVIORURWLEW-UHFFFAOYSA-N
MW605.59 g/mol
LogP8.23
Rot. Bonds7

About N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide

N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide (PubChem CID 145073019) has the molecular formula C40H40BN3O2 and a molecular weight of 605.59 g/mol. Its IUPAC name is N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide
PubChem CID145073019
Molecular FormulaC40H40BN3O2
Molecular Weight605.59 g/mol
Exact Mass605.32
IUPAC NameN'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide
SMILESCC(/N=C(/N=C(\N)c1cccc(-c2cccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40BN3O2/c1-28(29-15-8-6-9-16-29)43-38(30-17-10-7-11-18-30)44-37(42)35-23-13-21-33(26-35)31-19-12-20-32(25-31)34-22-14-24-36(27-34)41-45-39(2,3)40(4,5)46-41/h6-28H,1-5H3,(H2,42,43,44)
InChIKeyNEKMVIORURWLEW-UHFFFAOYSA-N
XLogP8.23
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 58.23
H-Bond Donors ≤ 51
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 N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide?
The IUPAC name of N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide (CID 145073019) is N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide.
What is the SMILES notation for N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide?
The canonical SMILES for N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide is CC(/N=C(/N=C(\N)c1cccc(-c2cccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide?
The InChIKey is NEKMVIORURWLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40BN3O2/c1-28(29-15-8-6-9-16-29)43-38(30-17-10-7-11-18-30)44-37(42)35-23-13-21-33(26-35)31-19-12-20-32(25-31)34-22-14-24-36(27-34)41-45-39(2,3)40(4,5)46-41/h6-28H,1-5H3,(H2,42,43,44).
What are the key properties of N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide?
N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide has a molecular weight of 605.59 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 145073019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).