3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide

C57H46N6O — CID 130440050

IUPAC3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide
SMILES[H]/N=C(\N=C(/N=C/c1ccccc1)c1ccccc1)c1cccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4cccc(/C(N)=N/C(=N/Cc5ccccc5)c5ccccc5)c4)ccc2O3)c1
InChIInChI=1S/C57H46N6O/c1-57(2)49-35-45(43-25-15-27-47(33-43)53(58)62-55(41-21-11-5-12-22-41)60-37-39-17-7-3-8-18-39)29-31-51(49)64-52-32-30-46(36-50(52)57)44-26-16-28-48(34-44)54(59)63-56(42-23-13-6-14-24-42)61-38-40-19-9-4-10-20-40/h3-37,58H,38H2,1-2H3,(H2,59,61,63)/b58-53-,60-37+,62-55-
InChIKeyGONDNYSJRPYAJU-KXCLDACDSA-N
MW831.04 g/mol
LogP12.70
Rot. Bonds9

About 3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide

3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide (PubChem CID 130440050) has the molecular formula C57H46N6O and a molecular weight of 831.04 g/mol. Its IUPAC name is 3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide
PubChem CID130440050
Molecular FormulaC57H46N6O
Molecular Weight831.04 g/mol
Exact Mass830.37
IUPAC Name3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide
SMILES[H]/N=C(\N=C(/N=C/c1ccccc1)c1ccccc1)c1cccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4cccc(/C(N)=N/C(=N/Cc5ccccc5)c5ccccc5)c4)ccc2O3)c1
InChIInChI=1S/C57H46N6O/c1-57(2)49-35-45(43-25-15-27-47(33-43)53(58)62-55(41-21-11-5-12-22-41)60-37-39-17-7-3-8-18-39)29-31-51(49)64-52-32-30-46(36-50(52)57)44-26-16-28-48(34-44)54(59)63-56(42-23-13-6-14-24-42)61-38-40-19-9-4-10-20-40/h3-37,58H,38H2,1-2H3,(H2,59,61,63)/b58-53-,60-37+,62-55-
InChIKeyGONDNYSJRPYAJU-KXCLDACDSA-N
XLogP12.70
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.04
LogP ≤ 512.70
H-Bond Donors ≤ 52
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'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide
CID 174266484
N'-[C-(4-methylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]-3-phenylbenzenecarboximidamide
CID 144645775
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
CID 145237270
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide
CID 176869686
N'-benzyl-3-phenylbenzenecarboximidamide
CID 142527130
2-(9,9-dimethyl-7-phenylxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene
CID 70935966
N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide
CID 145110712
N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide
CID 142561233
N-[amino-(3-phenylphenyl)methylidene]-N'-benzylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-21-carboximidamide
CID 145340289

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
The IUPAC name of 3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide (CID 130440050) is 3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide.
What is the SMILES notation for 3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
The canonical SMILES for 3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide is [H]/N=C(\N=C(/N=C/c1ccccc1)c1ccccc1)c1cccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4cccc(/C(N)=N/C(=N/Cc5ccccc5)c5ccccc5)c4)ccc2O3)c1.
What is the InChIKey of 3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
The InChIKey is GONDNYSJRPYAJU-KXCLDACDSA-N. The full InChI is InChI=1S/C57H46N6O/c1-57(2)49-35-45(43-25-15-27-47(33-43)53(58)62-55(41-21-11-5-12-22-41)60-37-39-17-7-3-8-18-39)29-31-51(49)64-52-32-30-46(36-50(52)57)44-26-16-28-48(34-44)54(59)63-56(42-23-13-6-14-24-42)61-38-40-19-9-4-10-20-40/h3-37,58H,38H2,1-2H3,(H2,59,61,63)/b58-53-,60-37+,62-55-.
What are the key properties of 3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide has a molecular weight of 831.04 g/mol, XLogP of 12.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide is sourced from PubChem (CID 130440050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).