N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine

C53H40N2 — CID 91467214

IUPACN-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine
SMILESCc1ccccc1N(c1ccc(-c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C53H40N2/c1-39-14-8-13-23-52(39)55(53-38-44-15-9-10-20-49(44)50-21-11-12-22-51(50)53)48-36-32-43(33-37-48)42-30-26-40(27-31-42)24-25-41-28-34-47(35-29-41)54(45-16-4-2-5-17-45)46-18-6-3-7-19-46/h2-38H,1H3
InChIKeyDNJHSWSMHQVJAT-UHFFFAOYSA-N
MW704.92 g/mol
LogP15.08
Rot. Bonds9

About N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine

N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine (PubChem CID 91467214) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine
PubChem CID91467214
Molecular FormulaC53H40N2
Molecular Weight704.92 g/mol
Exact Mass704.32
IUPAC NameN-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine
SMILESCc1ccccc1N(c1ccc(-c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C53H40N2/c1-39-14-8-13-23-52(39)55(53-38-44-15-9-10-20-49(44)50-21-11-12-22-51(50)53)48-36-32-43(33-37-48)42-30-26-40(27-31-42)24-25-41-28-34-47(35-29-41)54(45-16-4-2-5-17-45)46-18-6-3-7-19-46/h2-38H,1H3
InChIKeyDNJHSWSMHQVJAT-UHFFFAOYSA-N
XLogP15.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine
CID 91078123
N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
CID 90908670
N-(2-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]naphthalen-1-amine
CID 89067942
N-(2-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]naphthalen-1-amine
CID 89074731
N-[4-[4-[(E)-2-[4-[4-(2-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(2-methylphenyl)naphthalen-1-amine
CID 89068089
N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine
CID 91593050
N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)phenanthren-9-amine
CID 89067797
2-methyl-N-[4-[(E)-2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 89074819
N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine
CID 89067533
N,N-bis(4-phenylphenyl)-4-[(E)-2-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]ethenyl]aniline;6-methoxy-N-[4-[(E)-2-[4-(N-(6-methoxynaphthalen-2-yl)anilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine;N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine;N-[4-[(E)-2-[4-(N-phenanthren-9-ylanilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160818300
N-naphthalen-1-yl-N-[4-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]naphthalen-1-amine
CID 59575121
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine?
The IUPAC name of N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine (CID 91467214) is N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine.
What is the SMILES notation for N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine?
The canonical SMILES for N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine is Cc1ccccc1N(c1ccc(-c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)c1cc2ccccc2c2ccccc12.
What is the InChIKey of N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine?
The InChIKey is DNJHSWSMHQVJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2/c1-39-14-8-13-23-52(39)55(53-38-44-15-9-10-20-49(44)50-21-11-12-22-51(50)53)48-36-32-43(33-37-48)42-30-26-40(27-31-42)24-25-41-28-34-47(35-29-41)54(45-16-4-2-5-17-45)46-18-6-3-7-19-46/h2-38H,1H3.
What are the key properties of N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine?
N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine has a molecular weight of 704.92 g/mol, XLogP of 15.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine is sourced from PubChem (CID 91467214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).