N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide

C46H36N4 — CID 142425047

IUPACN-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\Cc1ccc(-c2cc3ccccc3cc2-c2ccc(-c3cccc(C#N)c3)cc2)cc1)c1ccccc1.C=NCc1ccccc1
InChIInChI=1S/C38H27N3.C8H9N/c1-40-38(32-9-3-2-4-10-32)41-26-27-14-16-30(17-15-27)36-23-34-11-5-6-12-35(34)24-37(36)31-20-18-29(19-21-31)33-13-7-8-28(22-33)25-39;1-9-7-8-5-3-2-4-6-8/h2-24H,1,26H2;2-6H,1,7H2/b41-38-;
InChIKeyIOUNHAHJWSFFPF-FGSADGKMSA-N
MW644.82 g/mol
LogP11.25
Rot. Bonds8

About N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide

N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide (PubChem CID 142425047) has the molecular formula C46H36N4 and a molecular weight of 644.82 g/mol. Its IUPAC name is N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide.

Molecular Properties

Compound NameN-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
PubChem CID142425047
Molecular FormulaC46H36N4
Molecular Weight644.82 g/mol
Exact Mass644.29
IUPAC NameN-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\Cc1ccc(-c2cc3ccccc3cc2-c2ccc(-c3cccc(C#N)c3)cc2)cc1)c1ccccc1.C=NCc1ccccc1
InChIInChI=1S/C38H27N3.C8H9N/c1-40-38(32-9-3-2-4-10-32)41-26-27-14-16-30(17-15-27)36-23-34-11-5-6-12-35(34)24-37(36)31-20-18-29(19-21-31)33-13-7-8-28(22-33)25-39;1-9-7-8-5-3-2-4-6-8/h2-24H,1,26H2;2-6H,1,7H2/b41-38-;
InChIKeyIOUNHAHJWSFFPF-FGSADGKMSA-N
XLogP11.25
TPSA60.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 511.25
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'}

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Related Compounds

N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 142425048
N-benzylmethanimine;ethane;N-methylidene-N'-(naphthalen-1-ylmethyl)benzenecarboximidamide
CID 145291848
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile;3-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile;4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 159152181
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide
CID 170019754
N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 169297144
3-[3-[4-phenyl-6-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174364340
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940

Frequently Asked Questions

What is the IUPAC name of N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide?
The IUPAC name of N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide (CID 142425047) is N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide.
What is the SMILES notation for N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide?
The canonical SMILES for N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide is C=N/C(=N\Cc1ccc(-c2cc3ccccc3cc2-c2ccc(-c3cccc(C#N)c3)cc2)cc1)c1ccccc1.C=NCc1ccccc1.
What is the InChIKey of N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide?
The InChIKey is IOUNHAHJWSFFPF-FGSADGKMSA-N. The full InChI is InChI=1S/C38H27N3.C8H9N/c1-40-38(32-9-3-2-4-10-32)41-26-27-14-16-30(17-15-27)36-23-34-11-5-6-12-35(34)24-37(36)31-20-18-29(19-21-31)33-13-7-8-28(22-33)25-39;1-9-7-8-5-3-2-4-6-8/h2-24H,1,26H2;2-6H,1,7H2/b41-38-;.
What are the key properties of N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide?
N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide has a molecular weight of 644.82 g/mol, XLogP of 11.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 142425047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).