N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide

C55H46N6O — CID 174266484

IUPACN'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide
SMILESCC1(C)c2ccccc2Oc2cc(/C(N)=N/C(=N/Cc3ccccc3)c3cc(-c4cccc(/C(N)=N/C(=N/Cc5ccccc5)c5ccccc5)c4)c4ccccc4c3)ccc21
InChIInChI=1S/C55H46N6O/c1-55(2)47-27-14-15-28-49(47)62-50-34-43(29-30-48(50)55)52(57)61-54(59-36-38-19-8-4-9-20-38)44-32-40-23-12-13-26-45(40)46(33-44)41-24-16-25-42(31-41)51(56)60-53(39-21-10-5-11-22-39)58-35-37-17-6-3-7-18-37/h3-34H,35-36H2,1-2H3,(H2,56,58,60)(H2,57,59,61)
InChIKeyCJAOZACDWQUQLQ-UHFFFAOYSA-N
MW807.01 g/mol
LogP11.64
Rot. Bonds9

About N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide

N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide (PubChem CID 174266484) has the molecular formula C55H46N6O and a molecular weight of 807.01 g/mol. Its IUPAC name is N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide.

Molecular Properties

Compound NameN'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide
PubChem CID174266484
Molecular FormulaC55H46N6O
Molecular Weight807.01 g/mol
Exact Mass806.37
IUPAC NameN'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide
SMILESCC1(C)c2ccccc2Oc2cc(/C(N)=N/C(=N/Cc3ccccc3)c3cc(-c4cccc(/C(N)=N/C(=N/Cc5ccccc5)c5ccccc5)c4)c4ccccc4c3)ccc21
InChIInChI=1S/C55H46N6O/c1-55(2)47-27-14-15-28-49(47)62-50-34-43(29-30-48(50)55)52(57)61-54(59-36-38-19-8-4-9-20-38)44-32-40-23-12-13-26-45(40)46(33-44)41-24-16-25-42(31-41)51(56)60-53(39-21-10-5-11-22-39)58-35-37-17-6-3-7-18-37/h3-34H,35-36H2,1-2H3,(H2,56,58,60)(H2,57,59,61)
InChIKeyCJAOZACDWQUQLQ-UHFFFAOYSA-N
XLogP11.64
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 511.64
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-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide
CID 139342105
3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide
CID 130440050
N'-[C-(4-methylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]-3-phenylbenzenecarboximidamide
CID 144645775
N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide
CID 142561233
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
CID 145237270
4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
CID 145452740
N-[amino(phenyl)methylidene]-N'-benzyl-9,9-diphenylfluorene-3-carboximidamide
CID 178089674
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
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
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
(Z)-N-[[3-[4-(9,9-dimethylxanthen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]methyl]-N'-methylidene-3-phenyl-1-(3-phenylphenyl)prop-2-ene-1,3-diimine
CID 174266519

Frequently Asked Questions

What is the IUPAC name of N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide?
The IUPAC name of N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide (CID 174266484) is N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide.
What is the SMILES notation for N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide?
The canonical SMILES for N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide is CC1(C)c2ccccc2Oc2cc(/C(N)=N/C(=N/Cc3ccccc3)c3cc(-c4cccc(/C(N)=N/C(=N/Cc5ccccc5)c5ccccc5)c4)c4ccccc4c3)ccc21.
What is the InChIKey of N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide?
The InChIKey is CJAOZACDWQUQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N6O/c1-55(2)47-27-14-15-28-49(47)62-50-34-43(29-30-48(50)55)52(57)61-54(59-36-38-19-8-4-9-20-38)44-32-40-23-12-13-26-45(40)46(33-44)41-24-16-25-42(31-41)51(56)60-53(39-21-10-5-11-22-39)58-35-37-17-6-3-7-18-37/h3-34H,35-36H2,1-2H3,(H2,56,58,60)(H2,57,59,61).
What are the key properties of N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide?
N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide has a molecular weight of 807.01 g/mol, XLogP of 11.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide is sourced from PubChem (CID 174266484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).