N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline

C58H39NO — CID 170399851

IUPACN-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3ccc(-c4ccccc4-c4cc5ccccc5o4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C58H39NO/c1-2-12-43(13-3-1)54-18-9-10-20-56(54)59(50-35-30-42(31-36-50)46-32-37-53-47(38-46)27-26-44-14-4-6-16-51(44)53)49-33-28-41(29-34-49)40-22-24-45(25-23-40)52-17-7-8-19-55(52)58-39-48-15-5-11-21-57(48)60-58/h1-39H
InChIKeyAAVBYEWXJMEDHD-UHFFFAOYSA-N
MW765.96 g/mol
LogP16.54
Rot. Bonds8

About N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline

N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline (PubChem CID 170399851) has the molecular formula C58H39NO and a molecular weight of 765.96 g/mol. Its IUPAC name is N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
PubChem CID170399851
Molecular FormulaC58H39NO
Molecular Weight765.96 g/mol
Exact Mass765.30
IUPAC NameN-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3ccc(-c4ccccc4-c4cc5ccccc5o4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C58H39NO/c1-2-12-43(13-3-1)54-18-9-10-20-56(54)59(50-35-30-42(31-36-50)46-32-37-53-47(38-46)27-26-44-14-4-6-16-51(44)53)49-33-28-41(29-34-49)40-22-24-45(25-23-40)52-17-7-8-19-55(52)58-39-48-15-5-11-21-57(48)60-58/h1-39H
InChIKeyAAVBYEWXJMEDHD-UHFFFAOYSA-N
XLogP16.54
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine
CID 170399846
N-[2-(1-benzofuran-2-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 170398985
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline
CID 170399736
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)-2-phenylaniline
CID 170526196
4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
CID 170399789
2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline
CID 170398952
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 170399855
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 170398318
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenanthren-2-ylaniline
CID 170526349
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 170526096
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 170399873
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 170526127

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline?
The IUPAC name of N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline (CID 170399851) is N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline.
What is the SMILES notation for N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline?
The canonical SMILES for N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline is c1ccc(-c2ccccc2N(c2ccc(-c3ccc(-c4ccccc4-c4cc5ccccc5o4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)cc1.
What is the InChIKey of N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline?
The InChIKey is AAVBYEWXJMEDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39NO/c1-2-12-43(13-3-1)54-18-9-10-20-56(54)59(50-35-30-42(31-36-50)46-32-37-53-47(38-46)27-26-44-14-4-6-16-51(44)53)49-33-28-41(29-34-49)40-22-24-45(25-23-40)52-17-7-8-19-55(52)58-39-48-15-5-11-21-57(48)60-58/h1-39H.
What are the key properties of N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline?
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline has a molecular weight of 765.96 g/mol, XLogP of 16.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline is sourced from PubChem (CID 170399851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).