N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide

C48H33N3O2 — CID 170231771

IUPACN'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide
SMILESN/N=C(\N=C(/c1ccc2ccccc2c1)c1cccc2oc3ccccc3c12)C1=CCCc2oc3cccc(-c4cccc(-c5ccccc5)c4)c3c21
InChIInChI=1S/C48H33N3O2/c49-51-48(39-21-11-25-43-46(39)45-36(19-9-24-42(45)53-43)34-17-8-16-33(28-34)30-12-2-1-3-13-30)50-47(35-27-26-31-14-4-5-15-32(31)29-35)38-20-10-23-41-44(38)37-18-6-7-22-40(37)52-41/h1-10,12-24,26-29H,11,25,49H2/b50-47+,51-48-
InChIKeySZRGROBKUNKERY-IIZPPOJNSA-N
MW683.81 g/mol
LogP11.96
Rot. Bonds5

About N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide

N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide (PubChem CID 170231771) has the molecular formula C48H33N3O2 and a molecular weight of 683.81 g/mol. Its IUPAC name is N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide
PubChem CID170231771
Molecular FormulaC48H33N3O2
Molecular Weight683.81 g/mol
Exact Mass683.26
IUPAC NameN'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide
SMILESN/N=C(\N=C(/c1ccc2ccccc2c1)c1cccc2oc3ccccc3c12)C1=CCCc2oc3cccc(-c4cccc(-c5ccccc5)c4)c3c21
InChIInChI=1S/C48H33N3O2/c49-51-48(39-21-11-25-43-46(39)45-36(19-9-24-42(45)53-43)34-17-8-16-33(28-34)30-12-2-1-3-13-30)50-47(35-27-26-31-14-4-5-15-32(31)29-35)38-20-10-23-41-44(38)37-18-6-7-22-40(37)52-41/h1-10,12-24,26-29H,11,25,49H2/b50-47+,51-48-
InChIKeySZRGROBKUNKERY-IIZPPOJNSA-N
XLogP11.96
TPSA77.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide
CID 170145272
2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171587095
2-(3-dibenzofuran-1-ylphenyl)-4-(6-naphthalen-2-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 170016833
2-dibenzofuran-2-yl-4-(8-naphthalen-2-ylnaphthalen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176587677
2-naphthalen-2-yl-4-[6-(8-phenyldibenzofuran-1-yl)naphthalen-2-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 166742173
2-dibenzofuran-1-yl-4-(6-naphthalen-2-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170221616
2-dibenzofuran-1-yl-4-(4-naphthalen-2-ylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741628
2-[3-(3-naphtho[2,1-b][1]benzofuran-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430151
2-(3,4-dihydrodibenzofuran-1-yl)-4-(4-phenylphenyl)-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 167007462
2-dibenzofuran-1-yl-4-(3-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170927804
2-(3,4-dihydrodibenzofuran-1-yl)-4-[4-(8-naphthalen-2-yldibenzofuran-1-yl)-2,3-dihydronaphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 167007605
2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(2-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 171731179

Frequently Asked Questions

What is the IUPAC name of N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide?
The IUPAC name of N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide (CID 170231771) is N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide.
What is the SMILES notation for N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide?
The canonical SMILES for N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide is N/N=C(\N=C(/c1ccc2ccccc2c1)c1cccc2oc3ccccc3c12)C1=CCCc2oc3cccc(-c4cccc(-c5ccccc5)c4)c3c21.
What is the InChIKey of N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide?
The InChIKey is SZRGROBKUNKERY-IIZPPOJNSA-N. The full InChI is InChI=1S/C48H33N3O2/c49-51-48(39-21-11-25-43-46(39)45-36(19-9-24-42(45)53-43)34-17-8-16-33(28-34)30-12-2-1-3-13-30)50-47(35-27-26-31-14-4-5-15-32(31)29-35)38-20-10-23-41-44(38)37-18-6-7-22-40(37)52-41/h1-10,12-24,26-29H,11,25,49H2/b50-47+,51-48-.
What are the key properties of N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide?
N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide has a molecular weight of 683.81 g/mol, XLogP of 11.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide is sourced from PubChem (CID 170231771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).