3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline

C56H37NS — CID 177274580

IUPAC3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5c(c4)sc4ccccc45)c3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C56H37NS/c1-3-14-38(15-4-1)40-26-31-44(32-27-40)57(45-33-28-41(29-34-45)39-16-5-2-6-17-39)53-24-13-23-47(43-30-35-51-50-22-11-12-25-54(50)58-55(51)37-43)56(53)52-36-42-18-7-8-19-46(42)48-20-9-10-21-49(48)52/h1-37H
InChIKeyKDEIMZRJMPVSJB-UHFFFAOYSA-N
MW755.99 g/mol
LogP16.50
Rot. Bonds7

About 3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline

3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline (PubChem CID 177274580) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is 3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
PubChem CID177274580
Molecular FormulaC56H37NS
Molecular Weight755.99 g/mol
Exact Mass755.26
IUPAC Name3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5c(c4)sc4ccccc45)c3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C56H37NS/c1-3-14-38(15-4-1)40-26-31-44(32-27-40)57(45-33-28-41(29-34-45)39-16-5-2-6-17-39)53-24-13-23-47(43-30-35-51-50-22-11-12-25-54(50)58-55(51)37-43)56(53)52-36-42-18-7-8-19-46(42)48-20-9-10-21-49(48)52/h1-37H
InChIKeyKDEIMZRJMPVSJB-UHFFFAOYSA-N
XLogP16.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.99
LogP ≤ 516.50
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-2-yl-3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 177274441
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789864
3-(4-naphthalen-1-ylphenyl)-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 177274764
2-phenanthren-9-yl-3-(2-phenylphenyl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 177274928
N-(4-dibenzothiophen-3-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 168846088
2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 177274758
N-phenyl-N-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 167293295
N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168789429
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475
2-dibenzothiophen-3-yl-N-[3-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 167325670
N-(4-dibenzothiophen-3-yl-3-phenylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-4-amine;N-(4-dibenzothiophen-3-yl-3-phenylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine;N-(4-dibenzothiophen-3-yl-3-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine;N-(4-dibenzothiophen-3-yl-3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 161045899

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline (CID 177274580) is 3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5c(c4)sc4ccccc45)c3-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is KDEIMZRJMPVSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c1-3-14-38(15-4-1)40-26-31-44(32-27-40)57(45-33-28-41(29-34-45)39-16-5-2-6-17-39)53-24-13-23-47(43-30-35-51-50-22-11-12-25-54(50)58-55(51)37-43)56(53)52-36-42-18-7-8-19-46(42)48-20-9-10-21-49(48)52/h1-37H.
What are the key properties of 3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline?
3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 755.99 g/mol, XLogP of 16.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 177274580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).