N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine

C46H38N4 — CID 144775602

IUPACN'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine
SMILESC=Cc1cc(-c2cc(/C(N=C)=N/Cc3ccccc3)cc(-c3cccc4ncccc34)c2)c2ccccc2c1C=C.C=NCc1ccccc1
InChIInChI=1S/C38H29N3.C8H9N/c1-4-27-24-36(34-16-10-9-15-33(34)31(27)5-2)29-21-28(32-17-11-19-37-35(32)18-12-20-40-37)22-30(23-29)38(39-3)41-25-26-13-7-6-8-14-26;1-9-7-8-5-3-2-4-6-8/h4-24H,1-3,25H2;2-6H,1,7H2/b41-38-;
InChIKeyFRMHNOMASCAOOU-FGSADGKMSA-N
MW646.84 g/mol
LogP11.54
Rot. Bonds9

About N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine

N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine (PubChem CID 144775602) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine.

Molecular Properties

Compound NameN'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine
PubChem CID144775602
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC NameN'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine
SMILESC=Cc1cc(-c2cc(/C(N=C)=N/Cc3ccccc3)cc(-c3cccc4ncccc34)c2)c2ccccc2c1C=C.C=NCc1ccccc1
InChIInChI=1S/C38H29N3.C8H9N/c1-4-27-24-36(34-16-10-9-15-33(34)31(27)5-2)29-21-28(32-17-11-19-37-35(32)18-12-20-40-37)22-30(23-29)38(39-3)41-25-26-13-7-6-8-14-26;1-9-7-8-5-3-2-4-6-8/h4-24H,1-3,25H2;2-6H,1,7H2/b41-38-;
InChIKeyFRMHNOMASCAOOU-FGSADGKMSA-N
XLogP11.54
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 511.54
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'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide
CID 144775603
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)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide
CID 144775645
CID 175088616
CID 175088616
5-(3-methyl-5-quinolin-5-ylphenyl)quinoline
CID 144553990
5-(3,5-difluorophenyl)quinoline
CID 166308460
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-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 145322422
4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 144860255
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline
CID 146926587
6-ethenyl-5-ethylquinoline
CID 166703553

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine?
The IUPAC name of N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine (CID 144775602) is N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine.
What is the SMILES notation for N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine?
The canonical SMILES for N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine is C=Cc1cc(-c2cc(/C(N=C)=N/Cc3ccccc3)cc(-c3cccc4ncccc34)c2)c2ccccc2c1C=C.C=NCc1ccccc1.
What is the InChIKey of N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine?
The InChIKey is FRMHNOMASCAOOU-FGSADGKMSA-N. The full InChI is InChI=1S/C38H29N3.C8H9N/c1-4-27-24-36(34-16-10-9-15-33(34)31(27)5-2)29-21-28(32-17-11-19-37-35(32)18-12-20-40-37)22-30(23-29)38(39-3)41-25-26-13-7-6-8-14-26;1-9-7-8-5-3-2-4-6-8/h4-24H,1-3,25H2;2-6H,1,7H2/b41-38-;.
What are the key properties of N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine?
N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine has a molecular weight of 646.84 g/mol, XLogP of 11.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-3-[3,4-bis(ethenyl)naphthalen-1-yl]-N-methylidene-5-quinolin-5-ylbenzenecarboximidamide;N-benzylmethanimine is sourced from PubChem (CID 144775602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).