N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide

C43H33N5 — CID 135247317

IUPACN-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1ccccc1)c1ccccc1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)c1ccccc1
InChIInChI=1S/C43H33N5/c44-41(35-19-9-3-10-20-35)48-43(45-30-31-15-5-1-6-16-31)38-24-14-13-23-37(38)32-25-27-34(28-26-32)40-29-39(33-17-7-2-8-18-33)46-42(47-40)36-21-11-4-12-22-36/h1-29H,30H2,(H2,44,45,48)
InChIKeyZAIHVRZPAWPSLU-UHFFFAOYSA-N
MW619.77 g/mol
LogP9.50
Rot. Bonds8

About N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide

N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide (PubChem CID 135247317) has the molecular formula C43H33N5 and a molecular weight of 619.77 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide
PubChem CID135247317
Molecular FormulaC43H33N5
Molecular Weight619.77 g/mol
Exact Mass619.27
IUPAC NameN-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1ccccc1)c1ccccc1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)c1ccccc1
InChIInChI=1S/C43H33N5/c44-41(35-19-9-3-10-20-35)48-43(45-30-31-15-5-1-6-16-31)38-24-14-13-23-37(38)32-25-27-34(28-26-32)40-29-39(33-17-7-2-8-18-33)46-42(47-40)36-21-11-4-12-22-36/h1-29H,30H2,(H2,44,45,48)
InChIKeyZAIHVRZPAWPSLU-UHFFFAOYSA-N
XLogP9.50
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N-[amino-(3-phenylphenyl)methylidene]-N'-benzylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-21-carboximidamide
CID 145340289
2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide
CID 170946791
N-[amino(phenyl)methylidene]-N'-benzyl-9,9-diphenylfluorene-3-carboximidamide
CID 178089674
2-phenyl-4-(2-phenylphenyl)-6-[4-[2-[2-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 167202425
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 89016678
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-methylidene-5-(3-phenylbenzo[f]quinolin-1-yl)benzenecarboximidamide
CID 138643801
2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129099147
N-[amino(phenyl)methylidene]-N'-benzyl-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]benzenecarboximidamide
CID 155203954

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide?
The IUPAC name of N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide (CID 135247317) is N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide is N/C(=N\C(=N/Cc1ccccc1)c1ccccc1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)c1ccccc1.
What is the InChIKey of N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide?
The InChIKey is ZAIHVRZPAWPSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5/c44-41(35-19-9-3-10-20-35)48-43(45-30-31-15-5-1-6-16-31)38-24-14-13-23-37(38)32-25-27-34(28-26-32)40-29-39(33-17-7-2-8-18-33)46-42(47-40)36-21-11-4-12-22-36/h1-29H,30H2,(H2,44,45,48).
What are the key properties of N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide?
N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide has a molecular weight of 619.77 g/mol, XLogP of 9.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 135247317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).