4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde

C55H50N4O2 — CID 158654327

IUPAC4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde
SMILESC.C(=N/c1ccc(Cc2ccccc2)cc1)\c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1.Nc1ccc(Cc2ccccc2)cc1.O=Cc1ccc(C=O)cc1
InChIInChI=1S/C33H27N3.C13H13N.C8H6O2.CH4/c1-3-7-26(8-4-1)23-27-15-17-30(18-16-27)34-24-28-11-13-29(14-12-28)25-35-31-19-21-33(22-20-31)36-32-9-5-2-6-10-32;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;9-5-7-1-2-8(6-10)4-3-7;/h1-22,24-25,36H,23H2;1-9H,10,14H2;1-6H;1H4/b34-24+,35-25+;;;
InChIKeyIBYCTKDLQDRLJD-HNZPQQFJSA-N
MW799.03 g/mol
LogP13.33
Rot. Bonds12

About 4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde

4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde (PubChem CID 158654327) has the molecular formula C55H50N4O2 and a molecular weight of 799.03 g/mol. Its IUPAC name is 4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde.

Molecular Properties

Compound Name4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde
PubChem CID158654327
Molecular FormulaC55H50N4O2
Molecular Weight799.03 g/mol
Exact Mass798.39
IUPAC Name4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde
SMILESC.C(=N/c1ccc(Cc2ccccc2)cc1)\c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1.Nc1ccc(Cc2ccccc2)cc1.O=Cc1ccc(C=O)cc1
InChIInChI=1S/C33H27N3.C13H13N.C8H6O2.CH4/c1-3-7-26(8-4-1)23-27-15-17-30(18-16-27)34-24-28-11-13-29(14-12-28)25-35-31-19-21-33(22-20-31)36-32-9-5-2-6-10-32;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;9-5-7-1-2-8(6-10)4-3-7;/h1-22,24-25,36H,23H2;1-9H,10,14H2;1-6H;1H4/b34-24+,35-25+;;;
InChIKeyIBYCTKDLQDRLJD-HNZPQQFJSA-N
XLogP13.33
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.03
LogP ≤ 513.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde?
The IUPAC name of 4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde (CID 158654327) is 4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde.
What is the SMILES notation for 4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde?
The canonical SMILES for 4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde is C.C(=N/c1ccc(Cc2ccccc2)cc1)\c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1.Nc1ccc(Cc2ccccc2)cc1.O=Cc1ccc(C=O)cc1.
What is the InChIKey of 4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde?
The InChIKey is IBYCTKDLQDRLJD-HNZPQQFJSA-N. The full InChI is InChI=1S/C33H27N3.C13H13N.C8H6O2.CH4/c1-3-7-26(8-4-1)23-27-15-17-30(18-16-27)34-24-28-11-13-29(14-12-28)25-35-31-19-21-33(22-20-31)36-32-9-5-2-6-10-32;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;9-5-7-1-2-8(6-10)4-3-7;/h1-22,24-25,36H,23H2;1-9H,10,14H2;1-6H;1H4/b34-24+,35-25+;;;.
What are the key properties of 4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde?
4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde has a molecular weight of 799.03 g/mol, XLogP of 13.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylaniline;4-[[4-[(4-benzylphenyl)iminomethyl]phenyl]methylideneamino]-N-phenylaniline;methane;terephthalaldehyde is sourced from PubChem (CID 158654327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).