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

C60H39NO — CID 170526127

IUPACN-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
SMILESc1ccc(-c2cc3ccccc3o2)c(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)c1
InChIInChI=1S/C60H39NO/c1-4-14-51-41(11-1)21-22-46-37-44(29-36-54(46)51)40-23-30-48(31-24-40)61(50-34-27-43(28-35-50)58-38-45-12-2-5-16-53(45)55-17-7-8-18-56(55)58)49-32-25-42(26-33-49)52-15-6-9-19-57(52)60-39-47-13-3-10-20-59(47)62-60/h1-39H
InChIKeyNYZIHGAYHBTKGN-UHFFFAOYSA-N
MW789.98 g/mol
LogP17.18
Rot. Bonds7

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

N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline (PubChem CID 170526127) has the molecular formula C60H39NO and a molecular weight of 789.98 g/mol. Its IUPAC name is N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
PubChem CID170526127
Molecular FormulaC60H39NO
Molecular Weight789.98 g/mol
Exact Mass789.30
IUPAC NameN-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
SMILESc1ccc(-c2cc3ccccc3o2)c(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)c1
InChIInChI=1S/C60H39NO/c1-4-14-51-41(11-1)21-22-46-37-44(29-36-54(46)51)40-23-30-48(31-24-40)61(50-34-27-43(28-35-50)58-38-45-12-2-5-16-53(45)55-17-7-8-18-56(55)58)49-32-25-42(26-33-49)52-15-6-9-19-57(52)60-39-47-13-3-10-20-59(47)62-60/h1-39H
InChIKeyNYZIHGAYHBTKGN-UHFFFAOYSA-N
XLogP17.18
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.98
LogP ≤ 517.18
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-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenanthren-2-ylaniline
CID 170526349
4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
CID 170399789
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-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine
CID 170399846
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-(3-phenylphenyl)phenanthren-2-amine
CID 170398386
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine
CID 170399727
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-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline
CID 170399736
N-[4-(1-benzofuran-2-yl)phenyl]-4-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline;N-[4-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)triphenylen-2-amine;N-[4-(1-benzofuran-2-yl)phenyl]-4-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)aniline;N-[4-(1-benzofuran-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline;N-[4-(1-benzofuran-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine;N-[4-(1-benzofuran-2-yl)phenyl]-N-triphenylen-2-yltriphenylen-2-amine
CID 164991964
N-[2-(1-benzofuran-2-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 170398985

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline?
The IUPAC name of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline (CID 170526127) is N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline.
What is the SMILES notation for N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline?
The canonical SMILES for N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline is c1ccc(-c2cc3ccccc3o2)c(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)c1.
What is the InChIKey of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline?
The InChIKey is NYZIHGAYHBTKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NO/c1-4-14-51-41(11-1)21-22-46-37-44(29-36-54(46)51)40-23-30-48(31-24-40)61(50-34-27-43(28-35-50)58-38-45-12-2-5-16-53(45)55-17-7-8-18-56(55)58)49-32-25-42(26-33-49)52-15-6-9-19-57(52)60-39-47-13-3-10-20-59(47)62-60/h1-39H.
What are the key properties of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline?
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline has a molecular weight of 789.98 g/mol, XLogP of 17.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 170526127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).