N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide

C48H31N3O2 — CID 170423774

IUPACN'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide
SMILESC=N/C(=N/C(=N/Cc1ccccc1)c1ccc2c(c1)oc1ccccc12)c1cccc2oc3c(-c4cc5ccccc5c5ccccc45)cccc3c12
InChIInChI=1S/C48H31N3O2/c1-49-48(51-47(50-29-30-13-3-2-4-14-30)32-25-26-37-36-19-9-10-23-42(36)52-44(37)28-32)40-22-12-24-43-45(40)39-21-11-20-38(46(39)53-43)41-27-31-15-5-6-16-33(31)34-17-7-8-18-35(34)41/h2-28H,1,29H2/b50-47+,51-48+
InChIKeyISMPQVLOBTXPOL-PMYCISKFSA-N
MW681.80 g/mol
LogP12.55
Rot. Bonds5

About N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide

N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide (PubChem CID 170423774) has the molecular formula C48H31N3O2 and a molecular weight of 681.80 g/mol. Its IUPAC name is N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide
PubChem CID170423774
Molecular FormulaC48H31N3O2
Molecular Weight681.80 g/mol
Exact Mass681.24
IUPAC NameN'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide
SMILESC=N/C(=N/C(=N/Cc1ccccc1)c1ccc2c(c1)oc1ccccc12)c1cccc2oc3c(-c4cc5ccccc5c5ccccc45)cccc3c12
InChIInChI=1S/C48H31N3O2/c1-49-48(51-47(50-29-30-13-3-2-4-14-30)32-25-26-37-36-19-9-10-23-42(36)52-44(37)28-32)40-22-12-24-43-45(40)39-21-11-20-38(46(39)53-43)41-27-31-15-5-6-16-33(31)34-17-7-8-18-35(34)41/h2-28H,1,29H2/b50-47+,51-48+
InChIKeyISMPQVLOBTXPOL-PMYCISKFSA-N
XLogP12.55
TPSA63.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
CID 170423096
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-phenylcarbonimidoyl)-8-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-phenylanilino)phenyl]-N-methylidenedibenzofuran-1-carboximidamide
CID 142427293
N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170229475
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170423493
N'-[(4-dibenzofuran-1-ylnaphthalen-2-yl)methyl]-N-[(methylideneamino)-phenylmethylidene]naphthalene-2-carboximidamide
CID 170424013
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N'-benzyl-N-methylidenedibenzofuran-2-carboximidamide;chloromethane
CID 142505018
N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
CID 170423799
N'-benzyl-3-(3-dibenzofuran-1-ylcarbazol-9-yl)-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 170130884
N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
CID 167144365

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide?
The IUPAC name of N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide (CID 170423774) is N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide?
The canonical SMILES for N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide is C=N/C(=N/C(=N/Cc1ccccc1)c1ccc2c(c1)oc1ccccc12)c1cccc2oc3c(-c4cc5ccccc5c5ccccc45)cccc3c12.
What is the InChIKey of N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide?
The InChIKey is ISMPQVLOBTXPOL-PMYCISKFSA-N. The full InChI is InChI=1S/C48H31N3O2/c1-49-48(51-47(50-29-30-13-3-2-4-14-30)32-25-26-37-36-19-9-10-23-42(36)52-44(37)28-32)40-22-12-24-43-45(40)39-21-11-20-38(46(39)53-43)41-27-31-15-5-6-16-33(31)34-17-7-8-18-35(34)41/h2-28H,1,29H2/b50-47+,51-48+.
What are the key properties of N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide?
N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide has a molecular weight of 681.80 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide is sourced from PubChem (CID 170423774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).