N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide

C45H32N4 — CID 166022897

IUPACN-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccncc1)c1ccncc1)c1ccccc1-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C45H32N4/c1-30(32-20-24-46-25-21-32)48-45(33-22-26-47-27-23-33)49-31(2)37-12-3-4-13-38(37)36-11-9-10-34(28-36)35-18-19-43-41-16-6-5-14-39(41)40-15-7-8-17-42(40)44(43)29-35/h3-29H,2H2,1H3/b48-30+,49-45-
InChIKeyMTEGWOPFGJMNIX-BSYKIOABSA-N
MW628.78 g/mol
LogP11.20
Rot. Bonds6

About N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide

N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide (PubChem CID 166022897) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide.

Molecular Properties

Compound NameN-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide
PubChem CID166022897
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC NameN-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccncc1)c1ccncc1)c1ccccc1-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C45H32N4/c1-30(32-20-24-46-25-21-32)48-45(33-22-26-47-27-23-33)49-31(2)37-12-3-4-13-38(37)36-11-9-10-34(28-36)35-18-19-43-41-16-6-5-14-39(41)40-15-7-8-17-42(40)44(43)29-35/h3-29H,2H2,1H3/b48-30+,49-45-
InChIKeyMTEGWOPFGJMNIX-BSYKIOABSA-N
XLogP11.20
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 511.20
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'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
N'-[1-(3-dibenzothiophen-1-ylphenyl)ethenyl]-N-[1-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]ethylidene]benzenecarboximidamide
CID 163620186
N'-[1-[3-(3,4-dimethylphenyl)phenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 155691013
2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 118014097
N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide
CID 137397688
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544
7-(9,9-dimethylfluoren-2-yl)-N'-(1-naphthalen-1-ylethenyl)-N-(1-naphthalen-1-ylethylidene)naphthalene-2-carboximidamide
CID 144939296
N'-[1-(8-methyldibenzothiophen-1-yl)ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide;4-methyl-9H-fluorene;1-methyl-4-phenylbenzene
CID 145007171
2-[3-pyridin-2-yl-5-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 153435461
4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine
CID 139518056
2,4-diphenyl-6-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(4-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine;2-phenyl-4-pyridin-4-yl-6-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 167580187
8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 177115919

Frequently Asked Questions

What is the IUPAC name of N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide?
The IUPAC name of N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide (CID 166022897) is N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide.
What is the SMILES notation for N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide?
The canonical SMILES for N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide is C=C(/N=C(\N=C(/C)c1ccncc1)c1ccncc1)c1ccccc1-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide?
The InChIKey is MTEGWOPFGJMNIX-BSYKIOABSA-N. The full InChI is InChI=1S/C45H32N4/c1-30(32-20-24-46-25-21-32)48-45(33-22-26-47-27-23-33)49-31(2)37-12-3-4-13-38(37)36-11-9-10-34(28-36)35-18-19-43-41-16-6-5-14-39(41)40-15-7-8-17-42(40)44(43)29-35/h3-29H,2H2,1H3/b48-30+,49-45-.
What are the key properties of N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide?
N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide has a molecular weight of 628.78 g/mol, XLogP of 11.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide is sourced from PubChem (CID 166022897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).