3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline

C64H41NO — CID 176810276

IUPAC3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
SMILESc1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)cc2)c2cccc(-c3cccc4oc5ccccc5c34)c2)c1
InChIInChI=1S/C64H41NO/c1-3-17-54-46(12-1)35-38-59-56(20-9-22-58(54)59)49-13-7-15-52(39-49)65(53-16-8-14-50(40-53)57-21-10-24-63-64(57)60-19-5-6-23-62(60)66-63)51-36-33-43(34-37-51)42-25-27-44(28-26-42)48-32-31-47-30-29-45-11-2-4-18-55(45)61(47)41-48/h1-41H
InChIKeyADWSOMHIRAHMAO-UHFFFAOYSA-N
MW840.04 g/mol
LogP18.34
Rot. Bonds7

About 3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline

3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline (PubChem CID 176810276) has the molecular formula C64H41NO and a molecular weight of 840.04 g/mol. Its IUPAC name is 3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
PubChem CID176810276
Molecular FormulaC64H41NO
Molecular Weight840.04 g/mol
Exact Mass839.32
IUPAC Name3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
SMILESc1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)cc2)c2cccc(-c3cccc4oc5ccccc5c34)c2)c1
InChIInChI=1S/C64H41NO/c1-3-17-54-46(12-1)35-38-59-56(20-9-22-58(54)59)49-13-7-15-52(39-49)65(53-16-8-14-50(40-53)57-21-10-24-63-64(57)60-19-5-6-23-62(60)66-63)51-36-33-43(34-37-51)42-25-27-44(28-26-42)48-32-31-47-30-29-45-11-2-4-18-55(45)61(47)41-48/h1-41H
InChIKeyADWSOMHIRAHMAO-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

3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810427
N-(3-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-3-(4-phenanthren-1-ylphenyl)aniline
CID 176810245
N-(3-dibenzofuran-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline
CID 176810248
3-dibenzofuran-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-2-ylphenyl)phenyl]aniline
CID 176810726
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-3-(4-phenanthren-2-ylphenyl)aniline
CID 176810219
N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline
CID 176810652
N-(3-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-2-amine
CID 170535097
N-(4-dibenzofuran-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-3-ylphenyl)aniline
CID 176810727
N-(3-dibenzofuran-1-ylphenyl)-N-(4-phenylphenyl)chrysen-1-amine
CID 170137895
N-(4-dibenzofuran-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 176810252
9-phenanthren-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508788
N-(4-dibenzofuran-1-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-3-ylphenyl)aniline
CID 176810337

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline?
The IUPAC name of 3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline (CID 176810276) is 3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline.
What is the SMILES notation for 3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline?
The canonical SMILES for 3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline is c1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)cc2)c2cccc(-c3cccc4oc5ccccc5c34)c2)c1.
What is the InChIKey of 3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline?
The InChIKey is ADWSOMHIRAHMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41NO/c1-3-17-54-46(12-1)35-38-59-56(20-9-22-58(54)59)49-13-7-15-52(39-49)65(53-16-8-14-50(40-53)57-21-10-24-63-64(57)60-19-5-6-23-62(60)66-63)51-36-33-43(34-37-51)42-25-27-44(28-26-42)48-32-31-47-30-29-45-11-2-4-18-55(45)61(47)41-48/h1-41H.
What are the key properties of 3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline?
3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]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 3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline is sourced from PubChem (CID 176810276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).