2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline

C56H49N — CID 170290977

IUPAC2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline
SMILESCC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4)c4cccc(-c5cccc6c5ccc5ccccc56)c4)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C56H49N/c1-55(2,3)42-34-41(35-43(37-42)56(4,5)6)48-28-15-19-39-20-16-30-52(54(39)48)51-26-12-13-31-53(51)57(44-22-8-7-9-23-44)45-24-14-21-40(36-45)47-27-17-29-49-46-25-11-10-18-38(46)32-33-50(47)49/h7-37H,1-6H3
InChIKeyHHKFZZQBGVWVQL-UHFFFAOYSA-N
MW736.02 g/mol
LogP16.21
Rot. Bonds6

About 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline

2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline (PubChem CID 170290977) has the molecular formula C56H49N and a molecular weight of 736.02 g/mol. Its IUPAC name is 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline
PubChem CID170290977
Molecular FormulaC56H49N
Molecular Weight736.02 g/mol
Exact Mass735.39
IUPAC Name2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline
SMILESCC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4)c4cccc(-c5cccc6c5ccc5ccccc56)c4)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C56H49N/c1-55(2,3)42-34-41(35-43(37-42)56(4,5)6)48-28-15-19-39-20-16-30-52(54(39)48)51-26-12-13-31-53(51)57(44-22-8-7-9-23-44)45-24-14-21-40(36-45)47-27-17-29-49-46-25-11-10-18-38(46)32-33-50(47)49/h7-37H,1-6H3
InChIKeyHHKFZZQBGVWVQL-UHFFFAOYSA-N
XLogP16.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.02
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline
CID 170303557
2-(4-tert-butylphenyl)-N-(3-naphthalen-1-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170290050
N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170289912
N-(4-tert-butylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]aniline
CID 170298373
5-tert-butyl-N-(3-naphthalen-1-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170290061
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 170303045
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenanthren-1-ylphenyl)dibenzofuran-1-amine
CID 170301949
4-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N,2-diphenylaniline
CID 170288774
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine
CID 170301931
N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline
CID 170302040
N-(3-dibenzofuran-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenylaniline
CID 170296938
2-(4-tert-butylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 170288786

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline?
The IUPAC name of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline (CID 170290977) is 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline?
The canonical SMILES for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4)c4cccc(-c5cccc6c5ccc5ccccc56)c4)c23)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline?
The InChIKey is HHKFZZQBGVWVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49N/c1-55(2,3)42-34-41(35-43(37-42)56(4,5)6)48-28-15-19-39-20-16-30-52(54(39)48)51-26-12-13-31-53(51)57(44-22-8-7-9-23-44)45-24-14-21-40(36-45)47-27-17-29-49-46-25-11-10-18-38(46)32-33-50(47)49/h7-37H,1-6H3.
What are the key properties of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline?
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline has a molecular weight of 736.02 g/mol, XLogP of 16.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 170290977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).