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

C74H62N2 — CID 89067797

IUPACN-[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
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(/C=C/c4ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C74H62N2/c1-73(2,3)59-37-45-63(46-38-59)75(71-49-57-15-7-9-17-65(57)67-19-11-13-21-69(67)71)61-41-33-55(34-42-61)53-29-25-51(26-30-53)23-24-52-27-31-54(32-28-52)56-35-43-62(44-36-56)76(64-47-39-60(40-48-64)74(4,5)6)72-50-58-16-8-10-18-66(58)68-20-12-14-22-70(68)72/h7-50H,1-6H3/b24-23+
InChIKeyWPQKNHWRWQTFFF-WCWDXBQESA-N
MW979.32 g/mol
LogP21.34
Rot. Bonds10

About 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

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 (PubChem CID 89067797) has the molecular formula C74H62N2 and a molecular weight of 979.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID89067797
Molecular FormulaC74H62N2
Molecular Weight979.32 g/mol
Exact Mass978.49
IUPAC NameN-[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
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(/C=C/c4ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C74H62N2/c1-73(2,3)59-37-45-63(46-38-59)75(71-49-57-15-7-9-17-65(57)67-19-11-13-21-69(67)71)61-41-33-55(34-42-61)53-29-25-51(26-30-53)23-24-52-27-31-54(32-28-52)56-35-43-62(44-36-56)76(64-47-39-60(40-48-64)74(4,5)6)72-50-58-16-8-10-18-66(58)68-20-12-14-22-70(68)72/h7-50H,1-6H3/b24-23+
InChIKeyWPQKNHWRWQTFFF-WCWDXBQESA-N
XLogP21.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.32
LogP ≤ 521.34
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,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
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-naphthalen-1-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)naphthalen-1-amine
CID 89068086
N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine
CID 91467214
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine
CID 91078123
N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine
CID 89067533
N-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 89067517
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
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
N-[4-[(E)-2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 89067707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc(-c3ccc(/C=C/c4ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)cc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is WPQKNHWRWQTFFF-WCWDXBQESA-N. The full InChI is InChI=1S/C74H62N2/c1-73(2,3)59-37-45-63(46-38-59)75(71-49-57-15-7-9-17-65(57)67-19-11-13-21-69(67)71)61-41-33-55(34-42-61)53-29-25-51(26-30-53)23-24-52-27-31-54(32-28-52)56-35-43-62(44-36-56)76(64-47-39-60(40-48-64)74(4,5)6)72-50-58-16-8-10-18-66(58)68-20-12-14-22-70(68)72/h7-50H,1-6H3/b24-23+.
What are the key properties of 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?
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 has a molecular weight of 979.32 g/mol, XLogP of 21.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89067797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).