N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide

C50H37N5O — CID 142527174

IUPACN'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide
SMILESC=N/C(=N/C(=N/Cc1ccccc1)c1ccccc1)c1cccc2oc3c(-c4cccc(C5=CCNC=C5)c4)cc(-c4cccc(-c5ccncc5)c4)cc3c12
InChIInChI=1S/C50H37N5O/c1-51-50(55-49(37-13-6-3-7-14-37)54-33-34-11-4-2-5-12-34)43-19-10-20-46-47(43)45-32-42(40-17-8-15-38(29-40)35-21-25-52-26-22-35)31-44(48(45)56-46)41-18-9-16-39(30-41)36-23-27-53-28-24-36/h2-27,29-32,53H,1,28,33H2/b54-49+,55-50+
InChIKeyPHULSDKREVMNAD-ZJQAYQFFSA-N
MW723.88 g/mol
LogP11.58
Rot. Bonds8

About N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide

N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide (PubChem CID 142527174) has the molecular formula C50H37N5O and a molecular weight of 723.88 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide
PubChem CID142527174
Molecular FormulaC50H37N5O
Molecular Weight723.88 g/mol
Exact Mass723.30
IUPAC NameN'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide
SMILESC=N/C(=N/C(=N/Cc1ccccc1)c1ccccc1)c1cccc2oc3c(-c4cccc(C5=CCNC=C5)c4)cc(-c4cccc(-c5ccncc5)c4)cc3c12
InChIInChI=1S/C50H37N5O/c1-51-50(55-49(37-13-6-3-7-14-37)54-33-34-11-4-2-5-12-34)43-19-10-20-46-47(43)45-32-42(40-17-8-15-38(29-40)35-21-25-52-26-22-35)31-44(48(45)56-46)41-18-9-16-39(30-41)36-23-27-53-28-24-36/h2-27,29-32,53H,1,28,33H2/b54-49+,55-50+
InChIKeyPHULSDKREVMNAD-ZJQAYQFFSA-N
XLogP11.58
TPSA75.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.88
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-(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)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170229475
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170423493
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
CID 170423096
N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide
CID 170423774
N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine
CID 153340652
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
N'-benzyl-3-(3-dibenzofuran-1-ylcarbazol-9-yl)-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 170130884
N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
CID 167144365
2-[6,8-bis(3-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 137496708

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide?
The IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide (CID 142527174) is N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide?
The canonical SMILES for N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide is C=N/C(=N/C(=N/Cc1ccccc1)c1ccccc1)c1cccc2oc3c(-c4cccc(C5=CCNC=C5)c4)cc(-c4cccc(-c5ccncc5)c4)cc3c12.
What is the InChIKey of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide?
The InChIKey is PHULSDKREVMNAD-ZJQAYQFFSA-N. The full InChI is InChI=1S/C50H37N5O/c1-51-50(55-49(37-13-6-3-7-14-37)54-33-34-11-4-2-5-12-34)43-19-10-20-46-47(43)45-32-42(40-17-8-15-38(29-40)35-21-25-52-26-22-35)31-44(48(45)56-46)41-18-9-16-39(30-41)36-23-27-53-28-24-36/h2-27,29-32,53H,1,28,33H2/b54-49+,55-50+.
What are the key properties of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide?
N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide has a molecular weight of 723.88 g/mol, XLogP of 11.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide is sourced from PubChem (CID 142527174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).