N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide

C44H38N2 — CID 118964298

IUPACN'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide
SMILESCCC(C)[C@@H](/N=C(/N=C(\C)c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H38N2/c1-4-30(2)43(32-16-7-5-8-17-32)46-44(33-18-9-6-10-19-33)45-31(3)34-20-15-21-35(28-34)36-26-27-41-39-24-12-11-22-37(39)38-23-13-14-25-40(38)42(41)29-36/h5-30,43H,4H2,1-3H3/b45-31+,46-44+/t30?,43-/m1/s1
InChIKeyOWACRSCDIHDNES-YTVXYQIESA-N
MW594.80 g/mol
LogP11.86
Rot. Bonds7

About N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide

N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide (PubChem CID 118964298) has the molecular formula C44H38N2 and a molecular weight of 594.80 g/mol. Its IUPAC name is N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide
PubChem CID118964298
Molecular FormulaC44H38N2
Molecular Weight594.80 g/mol
Exact Mass594.30
IUPAC NameN'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide
SMILESCCC(C)[C@@H](/N=C(/N=C(\C)c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H38N2/c1-4-30(2)43(32-16-7-5-8-17-32)46-44(33-18-9-6-10-19-33)45-31(3)34-20-15-21-35(28-34)36-26-27-41-39-24-12-11-22-37(39)38-23-13-14-25-40(38)42(41)29-36/h5-30,43H,4H2,1-3H3/b45-31+,46-44+/t30?,43-/m1/s1
InChIKeyOWACRSCDIHDNES-YTVXYQIESA-N
XLogP11.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
2-[3-(1,2,2-triphenylethenyl)phenyl]triphenylene
CID 58472030
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
N'-[1-[3-(3,4-dimethylphenyl)phenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 155691013
N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide
CID 166022897
N'-(1-dibenzothiophen-4-ylethyl)-N-[1-(3,5-dibromophenyl)ethylidene]benzenecarboximidamide
CID 147325589
2,4-diethyl-6-[1-(3-triphenylen-2-ylphenyl)ethyl]-1,3,5-triazine
CID 159483746
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene
CID 142607186
2-phenyl-4-triphenylen-2-yl-6-[4-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3,5-triazine
CID 138548274
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
butan-2-yl 3-(4-acetyloxyphenyl)benzoate
CID 2891518

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide?
The IUPAC name of N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide (CID 118964298) is N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide.
What is the SMILES notation for N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide?
The canonical SMILES for N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide is CCC(C)[C@@H](/N=C(/N=C(\C)c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide?
The InChIKey is OWACRSCDIHDNES-YTVXYQIESA-N. The full InChI is InChI=1S/C44H38N2/c1-4-30(2)43(32-16-7-5-8-17-32)46-44(33-18-9-6-10-19-33)45-31(3)34-20-15-21-35(28-34)36-26-27-41-39-24-12-11-22-37(39)38-23-13-14-25-40(38)42(41)29-36/h5-30,43H,4H2,1-3H3/b45-31+,46-44+/t30?,43-/m1/s1.
What are the key properties of N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide?
N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide has a molecular weight of 594.80 g/mol, XLogP of 11.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-2-methyl-1-phenylbutyl]-N-[1-(3-triphenylen-2-ylphenyl)ethylidene]benzenecarboximidamide is sourced from PubChem (CID 118964298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).