N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine

C64H50N2 — CID 91593050

IUPACN-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine
SMILESCc1cc(C)cc(N(c2ccc(C=Cc3ccc(-c4ccc(N(c5cc(C)cc(C)c5)c5cc6ccccc6c6ccccc56)cc4)cc3)cc2)c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C64H50N2/c1-43-35-44(2)38-55(37-43)65(63-41-51-13-5-7-15-57(51)59-17-9-11-19-61(59)63)53-31-25-48(26-32-53)22-21-47-23-27-49(28-24-47)50-29-33-54(34-30-50)66(56-39-45(3)36-46(4)40-56)64-42-52-14-6-8-16-58(52)60-18-10-12-20-62(60)64/h5-42H,1-4H3
InChIKeyLFTHUHSDSUOEOB-UHFFFAOYSA-N
MW847.12 g/mol
LogP18.31
Rot. Bonds9

About N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine

N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine (PubChem CID 91593050) has the molecular formula C64H50N2 and a molecular weight of 847.12 g/mol. Its IUPAC name is N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine
PubChem CID91593050
Molecular FormulaC64H50N2
Molecular Weight847.12 g/mol
Exact Mass846.40
IUPAC NameN-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine
SMILESCc1cc(C)cc(N(c2ccc(C=Cc3ccc(-c4ccc(N(c5cc(C)cc(C)c5)c5cc6ccccc6c6ccccc56)cc4)cc3)cc2)c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C64H50N2/c1-43-35-44(2)38-55(37-43)65(63-41-51-13-5-7-15-57(51)59-17-9-11-19-61(59)63)53-31-25-48(26-32-53)22-21-47-23-27-49(28-24-47)50-29-33-54(34-30-50)66(56-39-45(3)36-46(4)40-56)64-42-52-14-6-8-16-58(52)60-18-10-12-20-62(60)64/h5-42H,1-4H3
InChIKeyLFTHUHSDSUOEOB-UHFFFAOYSA-N
XLogP18.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.12
LogP ≤ 518.31
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-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
CID 90908670
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
N-(3,5-dimethylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]naphthalen-1-amine
CID 89067967
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine
CID 91467214
N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine
CID 91078123
N-(3,5-dimethylphenyl)-3,5-dimethyl-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 91323757
N-[4-[4-[2-[4-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-3,5-dimethyl-N-phenylaniline
CID 90921715
3,5-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 89067583
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine
CID 91133067
N-[7-[(E)-2-[7-[(E)-2-[9,9-dimethyl-7-(4-methyl-N-phenanthren-9-ylanilino)fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-N-(4-methylphenyl)phenanthren-9-amine
CID 59246131

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine?
The IUPAC name of 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) is N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine?
The canonical SMILES for N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine is Cc1cc(C)cc(N(c2ccc(C=Cc3ccc(-c4ccc(N(c5cc(C)cc(C)c5)c5cc6ccccc6c6ccccc56)cc4)cc3)cc2)c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine?
The InChIKey is LFTHUHSDSUOEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50N2/c1-43-35-44(2)38-55(37-43)65(63-41-51-13-5-7-15-57(51)59-17-9-11-19-61(59)63)53-31-25-48(26-32-53)22-21-47-23-27-49(28-24-47)50-29-33-54(34-30-50)66(56-39-45(3)36-46(4)40-56)64-42-52-14-6-8-16-58(52)60-18-10-12-20-62(60)64/h5-42H,1-4H3.
What are the key properties of N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine?
N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine has a molecular weight of 847.12 g/mol, XLogP of 18.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine is sourced from PubChem (CID 91593050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).