N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide

C49H37N3O — CID 170423246

IUPACN'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide
SMILESC=C/C(=C\c1oc2ccccc2c1C/C(N=C)=N/C(=N/Cc1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C49H37N3O/c1-3-35(40-28-29-43-41(30-40)27-24-38-18-10-11-19-42(38)43)31-47-45(44-20-12-13-21-46(44)53-47)32-48(50-2)52-49(51-33-34-14-6-4-7-15-34)39-25-22-37(23-26-39)36-16-8-5-9-17-36/h3-31H,1-2,32-33H2/b35-31+,51-49+,52-48-
InChIKeyCIEWUTDXGIBSKC-KEJMBRQQSA-N
MW683.86 g/mol
LogP12.42
Rot. Bonds9

About N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide

N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide (PubChem CID 170423246) has the molecular formula C49H37N3O and a molecular weight of 683.86 g/mol. Its IUPAC name is N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide
PubChem CID170423246
Molecular FormulaC49H37N3O
Molecular Weight683.86 g/mol
Exact Mass683.29
IUPAC NameN'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide
SMILESC=C/C(=C\c1oc2ccccc2c1C/C(N=C)=N/C(=N/Cc1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C49H37N3O/c1-3-35(40-28-29-43-41(30-40)27-24-38-18-10-11-19-42(38)43)31-47-45(44-20-12-13-21-46(44)53-47)32-48(50-2)52-49(51-33-34-14-6-4-7-15-34)39-25-22-37(23-26-39)36-16-8-5-9-17-36/h3-31H,1-2,32-33H2/b35-31+,51-49+,52-48-
InChIKeyCIEWUTDXGIBSKC-KEJMBRQQSA-N
XLogP12.42
TPSA50.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methylidene-N'-[C-phenyl-N-[(8-phenylnaphtho[1,2-b][1]benzofuran-5-yl)methyl]carbonimidoyl]chrysene-2-carboximidamide
CID 167143559
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 167008222
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
CID 170423096
N'-[(4-dibenzofuran-1-ylnaphthalen-2-yl)methyl]-N-[(methylideneamino)-phenylmethylidene]naphthalene-2-carboximidamide
CID 170424013
N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide
CID 170423774
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170423493
N'-benzyl-N-methylidenedibenzofuran-2-carboximidamide;chloromethane
CID 142505018
N'-benzyl-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-methylidenebenzenecarboximidamide
CID 142515914
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 170246169

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide?
The IUPAC name of N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide (CID 170423246) is N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide is C=C/C(=C\c1oc2ccccc2c1C/C(N=C)=N/C(=N/Cc1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide?
The InChIKey is CIEWUTDXGIBSKC-KEJMBRQQSA-N. The full InChI is InChI=1S/C49H37N3O/c1-3-35(40-28-29-43-41(30-40)27-24-38-18-10-11-19-42(38)43)31-47-45(44-20-12-13-21-46(44)53-47)32-48(50-2)52-49(51-33-34-14-6-4-7-15-34)39-25-22-37(23-26-39)36-16-8-5-9-17-36/h3-31H,1-2,32-33H2/b35-31+,51-49+,52-48-.
What are the key properties of N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide?
N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide has a molecular weight of 683.86 g/mol, XLogP of 12.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide is sourced from PubChem (CID 170423246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).