N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide

C48H35N3O3 — CID 142561233

IUPACN'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2c(cccc2/C(N)=N/C(=N/Cc2ccccc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)O1
InChIInChI=1S/C48H35N3O3/c1-48(2)37-19-8-6-15-35(37)42-38(48)26-27-41-45(42)54-44-36(18-11-21-40(44)52-41)46(49)51-47(50-28-29-12-4-3-5-13-29)31-24-22-30(23-25-31)32-16-10-17-34-33-14-7-9-20-39(33)53-43(32)34/h3-27H,28H2,1-2H3,(H2,49,50,51)
InChIKeyDIYQJSWLIATQJQ-UHFFFAOYSA-N
MW701.83 g/mol
LogP11.81
Rot. Bonds5

About N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide

N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide (PubChem CID 142561233) has the molecular formula C48H35N3O3 and a molecular weight of 701.83 g/mol. Its IUPAC name is N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide.

Molecular Properties

Compound NameN'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide
PubChem CID142561233
Molecular FormulaC48H35N3O3
Molecular Weight701.83 g/mol
Exact Mass701.27
IUPAC NameN'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2c(cccc2/C(N)=N/C(=N/Cc2ccccc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)O1
InChIInChI=1S/C48H35N3O3/c1-48(2)37-19-8-6-15-35(37)42-38(48)26-27-41-45(42)54-44-36(18-11-21-40(44)52-41)46(49)51-47(50-28-29-12-4-3-5-13-29)31-24-22-30(23-25-31)32-16-10-17-34-33-14-7-9-20-39(33)53-43(32)34/h3-27H,28H2,1-2H3,(H2,49,50,51)
InChIKeyDIYQJSWLIATQJQ-UHFFFAOYSA-N
XLogP11.81
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 511.81
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

2-(4-dibenzofuran-4-ylphenyl)-4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575396
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenylpyrimidine
CID 138575270
N'-(N-benzyl-C-dibenzofuran-4-ylcarbonimidoyl)-4-phenyldibenzofuran-1-carboximidamide
CID 167008229
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
CID 145237270
N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide
CID 174266484
N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
CID 156646981
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide
CID 146542421
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575029
4-(4-dibenzofuran-4-ylphenyl)-2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenylpyrimidine
CID 138575105
2-dibenzofuran-4-yl-4-[7-(9,9-dimethylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-6-phenyl-1,3,5-triazine
CID 154597002

Frequently Asked Questions

What is the IUPAC name of N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide?
The IUPAC name of N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide (CID 142561233) is N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide.
What is the SMILES notation for N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide?
The canonical SMILES for N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide is CC1(C)c2ccccc2-c2c1ccc1c2Oc2c(cccc2/C(N)=N/C(=N/Cc2ccccc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)O1.
What is the InChIKey of N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide?
The InChIKey is DIYQJSWLIATQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3O3/c1-48(2)37-19-8-6-15-35(37)42-38(48)26-27-41-45(42)54-44-36(18-11-21-40(44)52-41)46(49)51-47(50-28-29-12-4-3-5-13-29)31-24-22-30(23-25-31)32-16-10-17-34-33-14-7-9-20-39(33)53-43(32)34/h3-27H,28H2,1-2H3,(H2,49,50,51).
What are the key properties of N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide?
N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide has a molecular weight of 701.83 g/mol, XLogP of 11.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide is sourced from PubChem (CID 142561233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).