N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide

C54H47N3 — CID 144906509

IUPACN'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1ccccc1)c1cc(-c2ccccc2)cc(-c2cccc(-c3cc(C4=CCC(C)C=C4)cc(C4=CC[C@H](C)C=C4)n3)c2)c1
InChIInChI=1S/C54H47N3/c1-37-23-27-43(28-24-37)51-35-52(44-29-25-38(2)26-30-44)57-53(36-51)47-22-14-21-46(31-47)50-33-48(32-49(34-50)42-17-10-6-11-18-42)40(4)56-54(45-19-12-7-13-20-45)55-39(3)41-15-8-5-9-16-41/h5-23,25,27-38H,4,24,26H2,1-3H3/b55-39+,56-54-/t37?,38-/m1/s1
InChIKeyLLYGFOUDODVUSM-PAAXVAHMSA-N
MW737.99 g/mol
LogP13.97
Rot. Bonds9

About N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide

N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide (PubChem CID 144906509) has the molecular formula C54H47N3 and a molecular weight of 737.99 g/mol. Its IUPAC name is N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
PubChem CID144906509
Molecular FormulaC54H47N3
Molecular Weight737.99 g/mol
Exact Mass737.38
IUPAC NameN'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1ccccc1)c1cc(-c2ccccc2)cc(-c2cccc(-c3cc(C4=CCC(C)C=C4)cc(C4=CC[C@H](C)C=C4)n3)c2)c1
InChIInChI=1S/C54H47N3/c1-37-23-27-43(28-24-37)51-35-52(44-29-25-38(2)26-30-44)57-53(36-51)47-22-14-21-46(31-47)50-33-48(32-49(34-50)42-17-10-6-11-18-42)40(4)56-54(45-19-12-7-13-20-45)55-39(3)41-15-8-5-9-16-41/h5-23,25,27-38H,4,24,26H2,1-3H3/b55-39+,56-54-/t37?,38-/m1/s1
InChIKeyLLYGFOUDODVUSM-PAAXVAHMSA-N
XLogP13.97
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.99
LogP ≤ 513.97
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'}

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Related Compounds

2-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenylpyrimidine
CID 138509773
N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 163523886
N'-[1-[3-(3,4-dimethylphenyl)phenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 155691013
3-bromo-5-phenyl-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide;methane
CID 145257325
1,3-diphenyl-5-(3-prop-1-en-2-ylphenyl)benzene
CID 145452335
N'-[1-[7-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]ethenyl]-3-phenyl-N-[1-(3-phenylphenyl)ethylidene]benzenecarboximidamide
CID 144939324
3-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-dicarboxamide
CID 123458711
N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide
CID 154954945
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544
N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-[1-[4-(3-phenylphenyl)phenyl]cyclohexyl]phenyl]ethenyl]cyclohexa-1,5-diene-1-carboximidamide
CID 146384812
N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide
CID 166022897

Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide?
The IUPAC name of N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide (CID 144906509) is N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide.
What is the SMILES notation for N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide?
The canonical SMILES for N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide is C=C(/N=C(\N=C(/C)c1ccccc1)c1ccccc1)c1cc(-c2ccccc2)cc(-c2cccc(-c3cc(C4=CCC(C)C=C4)cc(C4=CC[C@H](C)C=C4)n3)c2)c1.
What is the InChIKey of N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide?
The InChIKey is LLYGFOUDODVUSM-PAAXVAHMSA-N. The full InChI is InChI=1S/C54H47N3/c1-37-23-27-43(28-24-37)51-35-52(44-29-25-38(2)26-30-44)57-53(36-51)47-22-14-21-46(31-47)50-33-48(32-49(34-50)42-17-10-6-11-18-42)40(4)56-54(45-19-12-7-13-20-45)55-39(3)41-15-8-5-9-16-41/h5-23,25,27-38H,4,24,26H2,1-3H3/b55-39+,56-54-/t37?,38-/m1/s1.
What are the key properties of N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide?
N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide has a molecular weight of 737.99 g/mol, XLogP of 13.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide is sourced from PubChem (CID 144906509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).