N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

C51H36N4 — CID 145322428

IUPACN-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESC=N/C(=N\C(=N/Cc1cc(-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)cc(-c2ccc3ccccc3c2)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C51H36N4/c1-52-50(39-15-4-2-5-16-39)55-51(40-17-6-3-7-18-40)53-34-35-30-43(33-44(31-35)42-29-26-36-14-8-9-19-41(36)32-42)37-24-27-38(28-25-37)49-47-22-11-10-20-45(47)46-21-12-13-23-48(46)54-49/h2-33H,1,34H2/b53-51-,55-50-
InChIKeyFEBDYPRYPVFYKK-DVEISWAGSA-N
MW704.88 g/mol
LogP12.64
Rot. Bonds7

About N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (PubChem CID 145322428) has the molecular formula C51H36N4 and a molecular weight of 704.88 g/mol. Its IUPAC name is N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
PubChem CID145322428
Molecular FormulaC51H36N4
Molecular Weight704.88 g/mol
Exact Mass704.29
IUPAC NameN-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESC=N/C(=N\C(=N/Cc1cc(-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)cc(-c2ccc3ccccc3c2)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C51H36N4/c1-52-50(39-15-4-2-5-16-39)55-51(40-17-6-3-7-18-40)53-34-35-30-43(33-44(31-35)42-29-26-36-14-8-9-19-41(36)32-42)37-24-27-38(28-25-37)49-47-22-11-10-20-45(47)46-21-12-13-23-48(46)54-49/h2-33H,1,34H2/b53-51-,55-50-
InChIKeyFEBDYPRYPVFYKK-DVEISWAGSA-N
XLogP12.64
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 512.64
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'}

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Related Compounds

N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide
CID 170019754
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
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
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-N-methylidene-5-(3-quinolin-7-ylphenyl)benzenecarboximidamide
CID 144775622
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-[(4-dibenzofuran-1-ylnaphthalen-2-yl)methyl]-N-[(methylideneamino)-phenylmethylidene]naphthalene-2-carboximidamide
CID 170424013
6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine;2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-naphthalen-2-yl-4-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 165038702
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
CID 167144365
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'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
CID 170423799
N-methylidene-N'-[[3-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]phenyl]methyl]benzenecarboximidamide
CID 144705430

Frequently Asked Questions

What is the IUPAC name of N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The IUPAC name of N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (CID 145322428) is N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The canonical SMILES for N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is C=N/C(=N\C(=N/Cc1cc(-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)cc(-c2ccc3ccccc3c2)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The InChIKey is FEBDYPRYPVFYKK-DVEISWAGSA-N. The full InChI is InChI=1S/C51H36N4/c1-52-50(39-15-4-2-5-16-39)55-51(40-17-6-3-7-18-40)53-34-35-30-43(33-44(31-35)42-29-26-36-14-8-9-19-41(36)32-42)37-24-27-38(28-25-37)49-47-22-11-10-20-45(47)46-21-12-13-23-48(46)54-49/h2-33H,1,34H2/b53-51-,55-50-.
What are the key properties of N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide has a molecular weight of 704.88 g/mol, XLogP of 12.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidene-N'-[N-[[3-naphthalen-2-yl-5-(4-phenanthridin-6-ylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 145322428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).