N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline

C60H39NS — CID 168846088

IUPACN-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
SMILESc1cc(-c2ccccc2N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2)cc(-c2cccc3ccccc23)c1
InChIInChI=1S/C60H39NS/c1-3-16-51-42(11-1)13-10-20-53(51)46-14-9-15-47(38-46)55-18-5-7-21-58(55)61(50-33-27-41(28-34-50)45-30-36-57-56-19-6-8-22-59(56)62-60(57)39-45)49-31-25-40(26-32-49)44-29-35-54-48(37-44)24-23-43-12-2-4-17-52(43)54/h1-39H
InChIKeyHYXSKODDXGBNQY-UHFFFAOYSA-N
MW806.05 g/mol
LogP17.65
Rot. Bonds7

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

N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 168846088) has the molecular formula C60H39NS and a molecular weight of 806.05 g/mol. Its IUPAC name is N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
PubChem CID168846088
Molecular FormulaC60H39NS
Molecular Weight806.05 g/mol
Exact Mass805.28
IUPAC NameN-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
SMILESc1cc(-c2ccccc2N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2)cc(-c2cccc3ccccc23)c1
InChIInChI=1S/C60H39NS/c1-3-16-51-42(11-1)13-10-20-53(51)46-14-9-15-47(38-46)55-18-5-7-21-58(55)61(50-33-27-41(28-34-50)45-30-36-57-56-19-6-8-22-59(56)62-60(57)39-45)49-31-25-40(26-32-49)44-29-35-54-48(37-44)24-23-43-12-2-4-17-52(43)54/h1-39H
InChIKeyHYXSKODDXGBNQY-UHFFFAOYSA-N
XLogP17.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 517.65
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

2-dibenzothiophen-3-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 167326082
2-dibenzothiophen-3-yl-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167326227
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167326325
2-dibenzothiophen-3-yl-N-[3-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 167325670
N-(3-dibenzothiophen-3-ylphenyl)-2-naphthalen-2-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 168767557
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(2-naphthalen-2-ylphenyl)phenyl]aniline
CID 167326431
2-dibenzothiophen-2-yl-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline
CID 167324864
2-dibenzothiophen-3-yl-N-(2-naphthalen-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167324592
2-dibenzothiophen-3-yl-N-[3-(2-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167326186
N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(5-naphthalen-2-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167235827
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 163594964
2-dibenzothiophen-2-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 167325263

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline?
The IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline (CID 168846088) is N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline?
The canonical SMILES for N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline is c1cc(-c2ccccc2N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2)cc(-c2cccc3ccccc23)c1.
What is the InChIKey of N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline?
The InChIKey is HYXSKODDXGBNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NS/c1-3-16-51-42(11-1)13-10-20-53(51)46-14-9-15-47(38-46)55-18-5-7-21-58(55)61(50-33-27-41(28-34-50)45-30-36-57-56-19-6-8-22-59(56)62-60(57)39-45)49-31-25-40(26-32-49)44-29-35-54-48(37-44)24-23-43-12-2-4-17-52(43)54/h1-39H.
What are the key properties of N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline?
N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline has a molecular weight of 806.05 g/mol, XLogP of 17.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 168846088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).