9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide

C49H35N3O2 — CID 170145272

IUPAC9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide
SMILESN/C(=N/C(=N/Cc1ccc(-c2ccccc2)cc1)c1ccccc1)C1=CCCc2oc3cccc(-c4ccc5oc6cc7ccccc7cc6c5c4)c3c21
InChIInChI=1S/C49H35N3O2/c50-48(52-49(34-13-5-2-6-14-34)51-30-31-21-23-33(24-22-31)32-11-3-1-4-12-32)39-18-10-20-44-47(39)46-38(17-9-19-43(46)54-44)37-25-26-42-40(28-37)41-27-35-15-7-8-16-36(35)29-45(41)53-42/h1-9,11-19,21-29H,10,20,30H2,(H2,50,51,52)
InChIKeyNCFUGYXNDICWAI-UHFFFAOYSA-N
MW697.84 g/mol
LogP12.15
Rot. Bonds6

About 9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide

9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide (PubChem CID 170145272) has the molecular formula C49H35N3O2 and a molecular weight of 697.84 g/mol. Its IUPAC name is 9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide.

Molecular Properties

Compound Name9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide
PubChem CID170145272
Molecular FormulaC49H35N3O2
Molecular Weight697.84 g/mol
Exact Mass697.27
IUPAC Name9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide
SMILESN/C(=N/C(=N/Cc1ccc(-c2ccccc2)cc1)c1ccccc1)C1=CCCc2oc3cccc(-c4ccc5oc6cc7ccccc7cc6c5c4)c3c21
InChIInChI=1S/C49H35N3O2/c50-48(52-49(34-13-5-2-6-14-34)51-30-31-21-23-33(24-22-31)32-11-3-1-4-12-32)39-18-10-20-44-47(39)46-38(17-9-19-43(46)54-44)37-25-26-42-40(28-37)41-27-35-15-7-8-16-36(35)29-45(41)53-42/h1-9,11-19,21-29H,10,20,30H2,(H2,50,51,52)
InChIKeyNCFUGYXNDICWAI-UHFFFAOYSA-N
XLogP12.15
TPSA77.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 512.15
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-N-[dibenzofuran-1-yl(naphthalen-2-yl)methylidene]-9-(3-phenylphenyl)-3,4-dihydrodibenzofuran-1-carboximidamide
CID 170231771
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-9-naphthalen-2-yldibenzofuran-1-carboximidamide
CID 170218964
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
7-dibenzofuran-1-yl-N'-[N-(dibenzofuran-1-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-2-carboximidamide
CID 170243820
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N-[amino-(3-phenylphenyl)methylidene]-N'-(dibenzofuran-1-ylmethyl)-6-phenylnaphthalene-2-carboximidamide
CID 171587185
1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 164779542
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]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
N'-[N-[(8-dibenzothiophen-4-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]dibenzofuran-1-carboximidamide
CID 170145480
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-[N-[[3-(4-naphtho[2,3-b][1]benzofuran-6-ylphenyl)naphthalen-2-yl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 135247152

Frequently Asked Questions

What is the IUPAC name of 9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide?
The IUPAC name of 9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide (CID 170145272) is 9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide.
What is the SMILES notation for 9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide?
The canonical SMILES for 9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide is N/C(=N/C(=N/Cc1ccc(-c2ccccc2)cc1)c1ccccc1)C1=CCCc2oc3cccc(-c4ccc5oc6cc7ccccc7cc6c5c4)c3c21.
What is the InChIKey of 9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide?
The InChIKey is NCFUGYXNDICWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3O2/c50-48(52-49(34-13-5-2-6-14-34)51-30-31-21-23-33(24-22-31)32-11-3-1-4-12-32)39-18-10-20-44-47(39)46-38(17-9-19-43(46)54-44)37-25-26-42-40(28-37)41-27-35-15-7-8-16-36(35)29-45(41)53-42/h1-9,11-19,21-29H,10,20,30H2,(H2,50,51,52).
What are the key properties of 9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide?
9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide has a molecular weight of 697.84 g/mol, XLogP of 12.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-naphtho[2,3-b][1]benzofuran-2-yl-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-3,4-dihydrodibenzofuran-1-carboximidamide is sourced from PubChem (CID 170145272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).