3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide

C55H45N3 — CID 174148063

IUPAC3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide
SMILES[H]/N=C(\NC(N=C(C)c1ccccc1)c1ccccc1)c1ccc(C)c(-c2c(C=C)cccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2)c1
InChIInChI=1S/C55H45N3/c1-4-40-26-17-27-51(45-32-30-44(31-33-45)50-35-48(42-20-11-6-12-21-42)34-49(36-50)43-22-13-7-14-23-43)53(40)52-37-47(29-28-38(52)2)54(56)58-55(46-24-15-8-16-25-46)57-39(3)41-18-9-5-10-19-41/h4-37,55H,1H2,2-3H3,(H2,56,58)
InChIKeyRBJYTHMCXWXAEF-UHFFFAOYSA-N
MW747.99 g/mol
LogP14.10
Rot. Bonds11

About 3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide

3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide (PubChem CID 174148063) has the molecular formula C55H45N3 and a molecular weight of 747.99 g/mol. Its IUPAC name is 3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide
PubChem CID174148063
Molecular FormulaC55H45N3
Molecular Weight747.99 g/mol
Exact Mass747.36
IUPAC Name3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide
SMILES[H]/N=C(\NC(N=C(C)c1ccccc1)c1ccccc1)c1ccc(C)c(-c2c(C=C)cccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2)c1
InChIInChI=1S/C55H45N3/c1-4-40-26-17-27-51(45-32-30-44(31-33-45)50-35-48(42-20-11-6-12-21-42)34-49(36-50)43-22-13-7-14-23-43)53(40)52-37-47(29-28-38(52)2)54(56)58-55(46-24-15-8-16-25-46)57-39(3)41-18-9-5-10-19-41/h4-37,55H,1H2,2-3H3,(H2,56,58)
InChIKeyRBJYTHMCXWXAEF-UHFFFAOYSA-N
XLogP14.10
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.99
LogP ≤ 514.10
H-Bond Donors ≤ 52
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

1-(4-methyl-3-phenylphenyl)prop-2-en-1-ol
CID 139935351
1-ethenyl-2,3-diphenyl-4-(3-phenylphenyl)benzene
CID 91153178
4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170364323
1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine
CID 142614947
N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide
CID 137227622
(Z)-3-imino-1-[4-(3-methylphenyl)phenyl]-3-phenylprop-1-en-1-amine;toluene
CID 145412712
(Z)-3-imino-1-[4-(3-methylphenyl)phenyl]-3-phenylprop-1-en-1-amine
CID 145412713
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929
[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-propylphenyl]-3-methylphenyl]-phenylmethanimine
CID 170361542
(2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine
CID 118229712
N-[1-(4-methylphenyl)ethyl]-1-phenylethanimine
CID 22603744
1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine
CID 58667257

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide (CID 174148063) is 3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide is [H]/N=C(\NC(N=C(C)c1ccccc1)c1ccccc1)c1ccc(C)c(-c2c(C=C)cccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2)c1.
What is the InChIKey of 3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide?
The InChIKey is RBJYTHMCXWXAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45N3/c1-4-40-26-17-27-51(45-32-30-44(31-33-45)50-35-48(42-20-11-6-12-21-42)34-49(36-50)43-22-13-7-14-23-43)53(40)52-37-47(29-28-38(52)2)54(56)58-55(46-24-15-8-16-25-46)57-39(3)41-18-9-5-10-19-41/h4-37,55H,1H2,2-3H3,(H2,56,58).
What are the key properties of 3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide?
3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide has a molecular weight of 747.99 g/mol, XLogP of 14.10, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,5-diphenylphenyl)phenyl]-6-ethenylphenyl]-4-methyl-N-[phenyl-(1-phenylethylideneamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 174148063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).