N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline

C64H41NO — CID 176810652

IUPACN-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline
SMILESc1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc(-c3cccc4oc5ccccc5c34)cc2)c2ccccc2-c2ccc(-c3ccc4ccc5ccccc5c4c3)cc2)c1
InChIInChI=1S/C64H41NO/c1-3-16-52-44(13-1)36-39-58-54(20-10-22-57(52)58)49-14-9-15-51(40-49)65(50-37-34-46(35-38-50)56-21-11-25-63-64(56)59-19-6-8-24-62(59)66-63)61-23-7-5-18-55(61)45-28-26-42(27-29-45)48-33-32-47-31-30-43-12-2-4-17-53(43)60(47)41-48/h1-41H
InChIKeyQEOHBUFLEFSQGF-UHFFFAOYSA-N
MW840.04 g/mol
LogP18.34
Rot. Bonds7

About N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline

N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline (PubChem CID 176810652) has the molecular formula C64H41NO and a molecular weight of 840.04 g/mol. Its IUPAC name is N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline
PubChem CID176810652
Molecular FormulaC64H41NO
Molecular Weight840.04 g/mol
Exact Mass839.32
IUPAC NameN-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline
SMILESc1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc(-c3cccc4oc5ccccc5c34)cc2)c2ccccc2-c2ccc(-c3ccc4ccc5ccccc5c4c3)cc2)c1
InChIInChI=1S/C64H41NO/c1-3-16-52-44(13-1)36-39-58-54(20-10-22-57(52)58)49-14-9-15-51(40-49)65(50-37-34-46(35-38-50)56-21-11-25-63-64(56)59-19-6-8-24-62(59)66-63)61-23-7-5-18-55(61)45-28-26-42(27-29-45)48-33-32-47-31-30-43-12-2-4-17-53(43)60(47)41-48/h1-41H
InChIKeyQEOHBUFLEFSQGF-UHFFFAOYSA-N
XLogP18.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.04
LogP ≤ 518.34
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-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline
CID 176810481
N-(4-dibenzofuran-1-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]-2-phenanthren-3-ylaniline
CID 176810458
N-(4-dibenzofuran-1-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-2-(4-phenanthren-2-ylphenyl)aniline
CID 176810397
3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810276
N-(4-dibenzofuran-1-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]-2-phenanthren-2-ylaniline
CID 176810690
N-(4-dibenzofuran-1-ylphenyl)-2-phenanthren-1-yl-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810675
N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline
CID 176810395
N-(4-dibenzofuran-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 176810603
N-(3-dibenzofuran-1-ylphenyl)-N-(4-phenylphenyl)chrysen-1-amine
CID 170137895
N-(4-dibenzofuran-1-ylphenyl)-2-naphthalen-2-yl-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline
CID 176810230
N-(3-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-3-(4-phenanthren-1-ylphenyl)aniline
CID 176810245
N-(3-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-2-phenylaniline
CID 170535022

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline?
The IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline (CID 176810652) is N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline?
The canonical SMILES for N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline is c1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc(-c3cccc4oc5ccccc5c34)cc2)c2ccccc2-c2ccc(-c3ccc4ccc5ccccc5c4c3)cc2)c1.
What is the InChIKey of N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline?
The InChIKey is QEOHBUFLEFSQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41NO/c1-3-16-52-44(13-1)36-39-58-54(20-10-22-57(52)58)49-14-9-15-51(40-49)65(50-37-34-46(35-38-50)56-21-11-25-63-64(56)59-19-6-8-24-62(59)66-63)61-23-7-5-18-55(61)45-28-26-42(27-29-45)48-33-32-47-31-30-43-12-2-4-17-53(43)60(47)41-48/h1-41H.
What are the key properties of N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline?
N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline has a molecular weight of 840.04 g/mol, XLogP of 18.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline is sourced from PubChem (CID 176810652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).