N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide

C50H39N3 — CID 170019754

IUPACN'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide
SMILESC=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc(CC)c1-c1ccc2ccccc2c1
InChIInChI=1S/C50H39N3/c1-3-36-30-46(40-24-22-39(23-25-40)44-28-26-37-16-10-12-20-42(37)31-44)33-47(48(36)45-29-27-38-17-11-13-21-43(38)32-45)50(51-2)53-49(41-18-8-5-9-19-41)52-34-35-14-6-4-7-15-35/h4-33H,2-3,34H2,1H3/b52-49+,53-50-
InChIKeyQYCHVOVEADKREC-ZMNMLNOLSA-N
MW681.88 g/mol
LogP12.65
Rot. Bonds8

About N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide

N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide (PubChem CID 170019754) has the molecular formula C50H39N3 and a molecular weight of 681.88 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide
PubChem CID170019754
Molecular FormulaC50H39N3
Molecular Weight681.88 g/mol
Exact Mass681.31
IUPAC NameN'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide
SMILESC=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc(CC)c1-c1ccc2ccccc2c1
InChIInChI=1S/C50H39N3/c1-3-36-30-46(40-24-22-39(23-25-40)44-28-26-37-16-10-12-20-42(37)31-44)33-47(48(36)45-29-27-38-17-11-13-21-43(38)32-45)50(51-2)53-49(41-18-8-5-9-19-41)52-34-35-14-6-4-7-15-35/h4-33H,2-3,34H2,1H3/b52-49+,53-50-
InChIKeyQYCHVOVEADKREC-ZMNMLNOLSA-N
XLogP12.65
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 145322428
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide
CID 144775645
N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 142425047
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
CID 170423096
N'-(N-benzyl-C-methylcarbonimidoyl)-N-methylidenebenzenecarboximidamide;ethane
CID 144831026
N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
CID 170423799
N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
CID 167144365
N-methylidene-4-phenyl-N'-[C-phenyl-N-[[3-(9-phenylfluoren-9-yl)phenyl]methyl]carbonimidoyl]benzenecarboximidamide
CID 138642968
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-methylidene-5-(3-phenylbenzo[f]quinolin-1-yl)benzenecarboximidamide
CID 138643801

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide?
The IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide (CID 170019754) is N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide?
The canonical SMILES for N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide is C=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc(CC)c1-c1ccc2ccccc2c1.
What is the InChIKey of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide?
The InChIKey is QYCHVOVEADKREC-ZMNMLNOLSA-N. The full InChI is InChI=1S/C50H39N3/c1-3-36-30-46(40-24-22-39(23-25-40)44-28-26-37-16-10-12-20-42(37)31-44)33-47(48(36)45-29-27-38-17-11-13-21-43(38)32-45)50(51-2)53-49(41-18-8-5-9-19-41)52-34-35-14-6-4-7-15-35/h4-33H,2-3,34H2,1H3/b52-49+,53-50-.
What are the key properties of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide?
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide has a molecular weight of 681.88 g/mol, XLogP of 12.65, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide is sourced from PubChem (CID 170019754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).