N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline

C47H39N3 — CID 172928570

IUPACN-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(/N=C/c2ccc(N(c3ccccc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C47H39N3/c1-36-18-26-45(27-19-36)50(46-28-20-37(2)21-29-46)48-35-39-24-32-44(33-25-39)49(42-16-10-5-11-17-42)43-30-22-38(23-31-43)34-47(40-12-6-3-7-13-40)41-14-8-4-9-15-41/h3-35H,1-2H3/b48-35+
InChIKeyNFALHWBYYSDZBI-NOTIPMTPSA-N
MW645.85 g/mol
LogP12.53
Rot. Bonds10

About N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline

N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 172928570) has the molecular formula C47H39N3 and a molecular weight of 645.85 g/mol. Its IUPAC name is N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound NameN-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID172928570
Molecular FormulaC47H39N3
Molecular Weight645.85 g/mol
Exact Mass645.31
IUPAC NameN-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(/N=C/c2ccc(N(c3ccccc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C47H39N3/c1-36-18-26-45(27-19-36)50(46-28-20-37(2)21-29-46)48-35-39-24-32-44(33-25-39)49(42-16-10-5-11-17-42)43-30-22-38(23-31-43)34-47(40-12-6-3-7-13-40)41-14-8-4-9-15-41/h3-35H,1-2H3/b48-35+
InChIKeyNFALHWBYYSDZBI-NOTIPMTPSA-N
XLogP12.53
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(diphenylhydrazinylidene)methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 42614307
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-methylphenyl)-1-phenylethenyl]phenyl]aniline
CID 58841601
4-(N-[(E)-[4-(N-(4-methylphenyl)anilino)phenyl]methylideneamino]anilino)benzaldehyde
CID 90065532
4-(N-[(E)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylideneamino]anilino)benzaldehyde
CID 90065635
4-(N-[4-[2-(4-methylphenyl)-2-phenylethenyl]phenyl]anilino)benzaldehyde
CID 59080163
N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 22899856
N,N-diphenyl-4-[2-phenyl-2-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 68997880
N-[4-(2,2-diphenylethenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-[4-[(E)-2-[2-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline;4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159829697
N-[4-(2,2-diphenylethenyl)phenyl]-N,4-dimethylaniline
CID 14549602
3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 123770908
4-(2,2-diphenylethenyl)-N,N-diphenylaniline;4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]-N-phenylaniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-(2-phenylethenyl)aniline;ethane
CID 158855381
4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]-N-phenylnaphthalen-1-amine;4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]-N-phenylnaphthalen-1-amine
CID 157429569

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline (CID 172928570) is N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(/N=C/c2ccc(N(c3ccccc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is NFALHWBYYSDZBI-NOTIPMTPSA-N. The full InChI is InChI=1S/C47H39N3/c1-36-18-26-45(27-19-36)50(46-28-20-37(2)21-29-46)48-35-39-24-32-44(33-25-39)49(42-16-10-5-11-17-42)43-30-22-38(23-31-43)34-47(40-12-6-3-7-13-40)41-14-8-4-9-15-41/h3-35H,1-2H3/b48-35+.
What are the key properties of N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline?
N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 645.85 g/mol, XLogP of 12.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 172928570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).