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

C64H41NO — CID 176810395

IUPACN-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline
SMILESc1ccc(N(c2ccc(-c3ccc4ccc5ccccc5c4c3)cc2)c2ccc(-c3cccc4oc5ccccc5c34)cc2)c(-c2ccc(-c3ccc4ccc5ccccc5c4c3)cc2)c1
InChIInChI=1S/C64H41NO/c1-3-12-54-44(10-1)24-26-48-28-30-50(40-59(48)54)42-20-22-46(23-21-42)56-14-5-7-17-61(56)65(53-38-34-47(35-39-53)57-16-9-19-63-64(57)58-15-6-8-18-62(58)66-63)52-36-32-43(33-37-52)51-31-29-49-27-25-45-11-2-4-13-55(45)60(49)41-51/h1-41H
InChIKeyLKQXGIIGSBUMHU-UHFFFAOYSA-N
MW840.04 g/mol
LogP18.34
Rot. Bonds7

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

N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline (PubChem CID 176810395) has the molecular formula C64H41NO and a molecular weight of 840.04 g/mol. Its IUPAC name is N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline
PubChem CID176810395
Molecular FormulaC64H41NO
Molecular Weight840.04 g/mol
Exact Mass839.32
IUPAC NameN-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline
SMILESc1ccc(N(c2ccc(-c3ccc4ccc5ccccc5c4c3)cc2)c2ccc(-c3cccc4oc5ccccc5c34)cc2)c(-c2ccc(-c3ccc4ccc5ccccc5c4c3)cc2)c1
InChIInChI=1S/C64H41NO/c1-3-12-54-44(10-1)24-26-48-28-30-50(40-59(48)54)42-20-22-46(23-21-42)56-14-5-7-17-61(56)65(53-38-34-47(35-39-53)57-16-9-19-63-64(57)58-15-6-8-18-62(58)66-63)52-36-32-43(33-37-52)51-31-29-49-27-25-45-11-2-4-13-55(45)60(49)41-51/h1-41H
InChIKeyLKQXGIIGSBUMHU-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)-2-phenanthren-1-yl-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810675
N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-(4-phenanthren-2-ylphenyl)aniline
CID 176810686
N-(4-dibenzofuran-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 176810603
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-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline
CID 176810652
N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-2-ylphenyl)aniline
CID 176810414
N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline
CID 176810722
N-(4-dibenzofuran-1-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-3-ylphenyl)aniline
CID 176810337
N-(4-dibenzofuran-1-ylphenyl)-2-naphthalen-2-yl-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline
CID 176810230
N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline
CID 170541993
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-2-phenanthren-1-ylaniline
CID 176810443
N-(4-dibenzofuran-1-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]-2-phenanthren-2-ylaniline
CID 176810690

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline?
The IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline (CID 176810395) is N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline?
The canonical SMILES for N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline is c1ccc(N(c2ccc(-c3ccc4ccc5ccccc5c4c3)cc2)c2ccc(-c3cccc4oc5ccccc5c34)cc2)c(-c2ccc(-c3ccc4ccc5ccccc5c4c3)cc2)c1.
What is the InChIKey of N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline?
The InChIKey is LKQXGIIGSBUMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41NO/c1-3-12-54-44(10-1)24-26-48-28-30-50(40-59(48)54)42-20-22-46(23-21-42)56-14-5-7-17-61(56)65(53-38-34-47(35-39-53)57-16-9-19-63-64(57)58-15-6-8-18-62(58)66-63)52-36-32-43(33-37-52)51-31-29-49-27-25-45-11-2-4-13-55(45)60(49)41-51/h1-41H.
What are the key properties of N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(4-phenanthren-3-ylphenyl)aniline?
N-(4-dibenzofuran-1-ylphenyl)-N,2-bis(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,2-bis(4-phenanthren-3-ylphenyl)aniline is sourced from PubChem (CID 176810395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).