N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide

C52H35N3O — CID 167144365

IUPACN-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
SMILESC=N/C(=N\C(=N/Cc1ccc2ccccc2c1)c1cccc2oc3cc(-c4ccccc4)c4ccccc4c3c12)c1ccc2cc(-c3ccccc3)ccc2c1
InChIInChI=1S/C52H35N3O/c1-53-51(42-28-27-40-30-39(25-26-41(40)31-42)35-13-4-2-5-14-35)55-52(54-33-34-23-24-36-15-8-9-18-38(36)29-34)45-21-12-22-47-50(45)49-44-20-11-10-19-43(44)46(32-48(49)56-47)37-16-6-3-7-17-37/h2-32H,1,33H2/b54-52-,55-51-
InChIKeyPUFRQKFDPXSSMN-URHOZWSBSA-N
MW717.87 g/mol
LogP13.47
Rot. Bonds6

About N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide

N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide (PubChem CID 167144365) has the molecular formula C52H35N3O and a molecular weight of 717.87 g/mol. Its IUPAC name is N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide.

Molecular Properties

Compound NameN-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
PubChem CID167144365
Molecular FormulaC52H35N3O
Molecular Weight717.87 g/mol
Exact Mass717.28
IUPAC NameN-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
SMILESC=N/C(=N\C(=N/Cc1ccc2ccccc2c1)c1cccc2oc3cc(-c4ccccc4)c4ccccc4c3c12)c1ccc2cc(-c3ccccc3)ccc2c1
InChIInChI=1S/C52H35N3O/c1-53-51(42-28-27-40-30-39(25-26-41(40)31-42)35-13-4-2-5-14-35)55-52(54-33-34-23-24-36-15-8-9-18-38(36)29-34)45-21-12-22-47-50(45)49-44-20-11-10-19-43(44)46(32-48(49)56-47)37-16-6-3-7-17-37/h2-32H,1,33H2/b54-52-,55-51-
InChIKeyPUFRQKFDPXSSMN-URHOZWSBSA-N
XLogP13.47
TPSA50.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 513.47
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'}

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Related Compounds

N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
CID 170423799
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-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-9-naphthalen-2-yldibenzofuran-1-carboximidamide
CID 170218964
N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 167008222
N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide
CID 167144272
N-[(methylideneamino)-[3-[3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)phenyl]phenyl]methylidene]-N'-(naphthalen-1-ylmethyl)naphthalene-1-carboximidamide
CID 142293865
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide
CID 170423774
N-[amino-(3-phenylphenyl)methylidene]-N'-(dibenzofuran-1-ylmethyl)-6-phenylnaphthalene-2-carboximidamide
CID 171587185
2-dibenzofuran-1-yl-4-[5-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-11-yl]-6-phenyl-1,3,5-triazine
CID 176844554

Frequently Asked Questions

What is the IUPAC name of N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide?
The IUPAC name of N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide (CID 167144365) is N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide.
What is the SMILES notation for N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide?
The canonical SMILES for N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide is C=N/C(=N\C(=N/Cc1ccc2ccccc2c1)c1cccc2oc3cc(-c4ccccc4)c4ccccc4c3c12)c1ccc2cc(-c3ccccc3)ccc2c1.
What is the InChIKey of N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide?
The InChIKey is PUFRQKFDPXSSMN-URHOZWSBSA-N. The full InChI is InChI=1S/C52H35N3O/c1-53-51(42-28-27-40-30-39(25-26-41(40)31-42)35-13-4-2-5-14-35)55-52(54-33-34-23-24-36-15-8-9-18-38(36)29-34)45-21-12-22-47-50(45)49-44-20-11-10-19-43(44)46(32-48(49)56-47)37-16-6-3-7-17-37/h2-32H,1,33H2/b54-52-,55-51-.
What are the key properties of N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide?
N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide has a molecular weight of 717.87 g/mol, XLogP of 13.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide is sourced from PubChem (CID 167144365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).