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

C64H43NO — CID 170399736

IUPACN-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4ccc(-c5ccccc5-c5cc6ccccc6o5)cc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C64H43NO/c1-2-14-44(15-3-1)45-28-32-49(33-29-45)57-20-11-12-24-62(57)65(54-40-36-50(37-41-54)61-42-51-16-4-6-19-56(51)58-21-8-9-22-59(58)61)53-38-34-47(35-39-53)46-26-30-48(31-27-46)55-18-7-10-23-60(55)64-43-52-17-5-13-25-63(52)66-64/h1-43H
InChIKeyPMJOGCDUGMTXND-UHFFFAOYSA-N
MW842.05 g/mol
LogP18.21
Rot. Bonds9

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

N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline (PubChem CID 170399736) has the molecular formula C64H43NO and a molecular weight of 842.05 g/mol. Its IUPAC name is N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline
PubChem CID170399736
Molecular FormulaC64H43NO
Molecular Weight842.05 g/mol
Exact Mass841.33
IUPAC NameN-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4ccc(-c5ccccc5-c5cc6ccccc6o5)cc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C64H43NO/c1-2-14-44(15-3-1)45-28-32-49(33-29-45)57-20-11-12-24-62(57)65(54-40-36-50(37-41-54)61-42-51-16-4-6-19-56(51)58-21-8-9-22-59(58)61)53-38-34-47(35-39-53)46-26-30-48(31-27-46)55-18-7-10-23-60(55)64-43-52-17-5-13-25-63(52)66-64/h1-43H
InChIKeyPMJOGCDUGMTXND-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-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine
CID 170399727
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 170399851
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 170526424
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 170399873
2-(1-benzofuran-2-yl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170398919
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)-2-phenylaniline
CID 170526196
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 170526096
2-(1-benzofuran-2-yl)-N-[4-(2-phenylphenyl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170398915
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-2-ylphenyl)naphthalen-1-amine
CID 170399846
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 170526127
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-1-amine
CID 170398475

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline (CID 170399736) is N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4ccc(-c5ccccc5-c5cc6ccccc6o5)cc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline?
The InChIKey is PMJOGCDUGMTXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43NO/c1-2-14-44(15-3-1)45-28-32-49(33-29-45)57-20-11-12-24-62(57)65(54-40-36-50(37-41-54)61-42-51-16-4-6-19-56(51)58-21-8-9-22-59(58)61)53-38-34-47(35-39-53)46-26-30-48(31-27-46)55-18-7-10-23-60(55)64-43-52-17-5-13-25-63(52)66-64/h1-43H.
What are the key properties of N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline?
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)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-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline is sourced from PubChem (CID 170399736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).