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

C64H43NO — CID 170399040

IUPACN-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6oc7ccccc7c6-c6ccccc6)c5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)c2)cc1
InChIInChI=1S/C64H43NO/c1-3-15-44(16-4-1)49-20-13-21-50(41-49)45-29-35-54(36-30-45)65(56-39-33-47(34-40-56)61-43-52-19-7-8-24-57(52)58-25-9-10-26-59(58)61)55-37-31-46(32-38-55)51-22-14-23-53(42-51)64-63(48-17-5-2-6-18-48)60-27-11-12-28-62(60)66-64/h1-43H
InChIKeyQUDLFDQJWYXSMX-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-(3-phenylphenyl)phenyl]aniline

N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 170399040) 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-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
PubChem CID170399040
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-(3-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6oc7ccccc7c6-c6ccccc6)c5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)c2)cc1
InChIInChI=1S/C64H43NO/c1-3-15-44(16-4-1)49-20-13-21-50(41-49)45-29-35-54(36-30-45)65(56-39-33-47(34-40-56)61-43-52-19-7-8-24-57(52)58-25-9-10-26-59(58)61)55-37-31-46(32-38-55)51-22-14-23-53(42-51)64-63(48-17-5-2-6-18-48)60-27-11-12-28-62(60)66-64/h1-43H
InChIKeyQUDLFDQJWYXSMX-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-(2-phenylphenyl)phenyl]aniline
CID 170399042
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
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-phenanthren-2-ylphenyl)-N-[4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 170401634
N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 170399211
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-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
N-(4-naphthalen-2-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170399078
N-naphthalen-2-yl-N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 170399013

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-(3-phenylphenyl)phenyl]aniline?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline (CID 170399040) is N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-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-(3-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline is c1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6oc7ccccc7c6-c6ccccc6)c5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)c2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline?
The InChIKey is QUDLFDQJWYXSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43NO/c1-3-15-44(16-4-1)49-20-13-21-50(41-49)45-29-35-54(36-30-45)65(56-39-33-47(34-40-56)61-43-52-19-7-8-24-57(52)58-25-9-10-26-59(58)61)55-37-31-46(32-38-55)51-22-14-23-53(42-51)64-63(48-17-5-2-6-18-48)60-27-11-12-28-62(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-(3-phenylphenyl)phenyl]aniline?
N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-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-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 170399040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).