N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline

C64H43NO — CID 170399042

IUPACN-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cccc(-c5oc6ccccc6c5-c5ccccc5)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C64H43NO/c1-3-16-45(17-4-1)55-23-9-10-24-56(55)46-32-38-53(39-33-46)65(54-40-34-47(35-41-54)61-43-50-20-7-8-25-57(50)58-26-11-12-27-59(58)61)52-36-30-44(31-37-52)49-21-15-22-51(42-49)64-63(48-18-5-2-6-19-48)60-28-13-14-29-62(60)66-64/h1-43H
InChIKeyJJUODDHTWQJFFO-UHFFFAOYSA-N
MW842.05 g/mol
LogP18.21
Rot. Bonds9

About N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline

N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline (PubChem CID 170399042) has the molecular formula C64H43NO and a molecular weight of 842.05 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
PubChem CID170399042
Molecular FormulaC64H43NO
Molecular Weight842.05 g/mol
Exact Mass841.33
IUPAC NameN-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cccc(-c5oc6ccccc6c5-c5ccccc5)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C64H43NO/c1-3-16-45(17-4-1)55-23-9-10-24-56(55)46-32-38-53(39-33-46)65(54-40-34-47(35-41-54)61-43-50-20-7-8-25-57(50)58-26-11-12-27-59(58)61)52-36-30-44(31-37-52)49-21-15-22-51(42-49)64-63(48-18-5-2-6-19-48)60-28-13-14-29-62(60)66-64/h1-43H
InChIKeyJJUODDHTWQJFFO-UHFFFAOYSA-N
XLogP18.21
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.05
LogP ≤ 518.21
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-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170399040
N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline
CID 170401670
4-(3-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline
CID 170402257
N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 170399211
3-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline
CID 170402242
N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-2-amine
CID 170399133
N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 170399193
N-(4-phenanthren-2-ylphenyl)-N-[4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 170401634
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170401572
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170399255
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170401473
N-(4-naphthalen-2-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170401801

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline (CID 170399042) is N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline is c1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cccc(-c5oc6ccccc6c5-c5ccccc5)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?
The InChIKey is JJUODDHTWQJFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43NO/c1-3-16-45(17-4-1)55-23-9-10-24-56(55)46-32-38-53(39-33-46)65(54-40-34-47(35-41-54)61-43-50-20-7-8-25-57(50)58-26-11-12-27-59(58)61)52-36-30-44(31-37-52)49-21-15-22-51(42-49)64-63(48-18-5-2-6-19-48)60-28-13-14-29-62(60)66-64/h1-43H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?
N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline has a molecular weight of 842.05 g/mol, XLogP of 18.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 170399042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).