N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide

C48H33N3O — CID 170423096

IUPACN'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
SMILESC=N/C(=N\C(=N\Cc1ccccc1)c1ccc2ccccc2c1)c1ccc(-c2ccc(-c3cccc4ccccc34)cc2)c2oc3ccccc3c12
InChIInChI=1S/C48H33N3O/c1-49-48(51-47(50-31-32-12-3-2-4-13-32)38-27-22-33-14-5-6-16-37(33)30-38)43-29-28-41(46-45(43)42-19-9-10-21-44(42)52-46)36-25-23-35(24-26-36)40-20-11-17-34-15-7-8-18-39(34)40/h2-30H,1,31H2/b50-47+,51-48-
InChIKeyUTTYLQUHGUMOLA-IIZPPOJNSA-N
MW667.81 g/mol
LogP12.32
Rot. Bonds6

About N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide

N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide (PubChem CID 170423096) has the molecular formula C48H33N3O and a molecular weight of 667.81 g/mol. Its IUPAC name is N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
PubChem CID170423096
Molecular FormulaC48H33N3O
Molecular Weight667.81 g/mol
Exact Mass667.26
IUPAC NameN'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
SMILESC=N/C(=N\C(=N\Cc1ccccc1)c1ccc2ccccc2c1)c1ccc(-c2ccc(-c3cccc4ccccc34)cc2)c2oc3ccccc3c12
InChIInChI=1S/C48H33N3O/c1-49-48(51-47(50-31-32-12-3-2-4-13-32)38-27-22-33-14-5-6-16-37(33)30-38)43-29-28-41(46-45(43)42-19-9-10-21-44(42)52-46)36-25-23-35(24-26-36)40-20-11-17-34-15-7-8-18-39(34)40/h2-30H,1,31H2/b50-47+,51-48-
InChIKeyUTTYLQUHGUMOLA-IIZPPOJNSA-N
XLogP12.32
TPSA50.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'-[(4-dibenzofuran-1-ylnaphthalen-2-yl)methyl]-N-[(methylideneamino)-phenylmethylidene]naphthalene-2-carboximidamide
CID 170424013
N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide
CID 170423774
N'-(N-benzyl-C-phenylcarbonimidoyl)-8-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-phenylanilino)phenyl]-N-methylidenedibenzofuran-1-carboximidamide
CID 142427293
N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170229475
N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
CID 170423799
N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 167008222
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-9-naphthalen-2-yldibenzofuran-1-carboximidamide
CID 170218964
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170423493
N'-(N-benzyl-C-dibenzofuran-4-ylcarbonimidoyl)-4-phenyldibenzofuran-1-carboximidamide
CID 167008229
2-(4-naphthalen-2-yldibenzofuran-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 166743608
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N'-benzyl-3-(3-dibenzofuran-1-ylcarbazol-9-yl)-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 170130884

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide?
The IUPAC name of N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide (CID 170423096) is N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide?
The canonical SMILES for N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide is C=N/C(=N\C(=N\Cc1ccccc1)c1ccc2ccccc2c1)c1ccc(-c2ccc(-c3cccc4ccccc34)cc2)c2oc3ccccc3c12.
What is the InChIKey of N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide?
The InChIKey is UTTYLQUHGUMOLA-IIZPPOJNSA-N. The full InChI is InChI=1S/C48H33N3O/c1-49-48(51-47(50-31-32-12-3-2-4-13-32)38-27-22-33-14-5-6-16-37(33)30-38)43-29-28-41(46-45(43)42-19-9-10-21-44(42)52-46)36-25-23-35(24-26-36)40-20-11-17-34-15-7-8-18-39(34)40/h2-30H,1,31H2/b50-47+,51-48-.
What are the key properties of N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide?
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide has a molecular weight of 667.81 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide is sourced from PubChem (CID 170423096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).