3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline

C64H41NO — CID 176810427

IUPAC3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
SMILESc1cc(-c2cccc3oc4ccccc4c23)cc(N(c2ccc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c1
InChIInChI=1S/C64H41NO/c1-3-13-56-46(9-1)26-28-52-39-49(33-38-58(52)56)45-31-36-54(37-32-45)65(55-12-7-11-51(40-55)59-16-8-18-63-64(59)60-15-5-6-17-62(60)66-63)53-34-29-43(30-35-53)42-19-21-44(22-20-42)50-27-25-48-24-23-47-10-2-4-14-57(47)61(48)41-50/h1-41H
InChIKeyCPXGFNIDZXZLJC-UHFFFAOYSA-N
MW840.04 g/mol
LogP18.34
Rot. Bonds7

About 3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline

3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline (PubChem CID 176810427) has the molecular formula C64H41NO and a molecular weight of 840.04 g/mol. Its IUPAC name is 3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
PubChem CID176810427
Molecular FormulaC64H41NO
Molecular Weight840.04 g/mol
Exact Mass839.32
IUPAC Name3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
SMILESc1cc(-c2cccc3oc4ccccc4c23)cc(N(c2ccc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c1
InChIInChI=1S/C64H41NO/c1-3-13-56-46(9-1)26-28-52-39-49(33-38-58(52)56)45-31-36-54(37-32-45)65(55-12-7-11-51(40-55)59-16-8-18-63-64(59)60-15-5-6-17-62(60)66-63)53-34-29-43(30-35-53)42-19-21-44(22-20-42)50-27-25-48-24-23-47-10-2-4-14-57(47)61(48)41-50/h1-41H
InChIKeyCPXGFNIDZXZLJC-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-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-2-ylphenyl)phenyl]aniline
CID 176810726
3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810276
N-(4-dibenzofuran-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 176810252
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-3-(4-phenanthren-2-ylphenyl)aniline
CID 176810219
N-(4-dibenzofuran-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-3-ylphenyl)aniline
CID 176810727
N-(4-dibenzofuran-1-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-3-ylphenyl)aniline
CID 176810337
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
N-(3-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-2-amine
CID 170535097
N-(3-dibenzofuran-1-ylphenyl)-N,3-bis(4-naphthalen-2-ylphenyl)aniline
CID 176810568
9-phenanthren-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508788
N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)-2-(4-phenanthren-3-ylphenyl)aniline
CID 176810652

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline?
The IUPAC name of 3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline (CID 176810427) is 3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline.
What is the SMILES notation for 3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline?
The canonical SMILES for 3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline is c1cc(-c2cccc3oc4ccccc4c23)cc(N(c2ccc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c1.
What is the InChIKey of 3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline?
The InChIKey is CPXGFNIDZXZLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41NO/c1-3-13-56-46(9-1)26-28-52-39-49(33-38-58(52)56)45-31-36-54(37-32-45)65(55-12-7-11-51(40-55)59-16-8-18-63-64(59)60-15-5-6-17-62(60)66-63)53-34-29-43(30-35-53)42-19-21-44(22-20-42)50-27-25-48-24-23-47-10-2-4-14-57(47)61(48)41-50/h1-41H.
What are the key properties of 3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline?
3-dibenzofuran-1-yl-N-(4-phenanthren-2-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-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline is sourced from PubChem (CID 176810427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).