N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline

C62H41NS — CID 172501939

IUPACN-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccccc2-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C62H41NS/c1-2-19-42(20-3-1)46-22-6-7-24-48(46)50-26-9-10-27-51(50)53-29-12-15-34-59(53)63(60-35-16-13-30-54(60)56-32-18-33-57-55-31-14-17-36-61(55)64-62(56)57)45-39-37-43(38-40-45)58-41-44-21-4-5-23-47(44)49-25-8-11-28-52(49)58/h1-41H
InChIKeyYYEHVMHABGUNKV-UHFFFAOYSA-N
MW832.08 g/mol
LogP18.17
Rot. Bonds8

About N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline

N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline (PubChem CID 172501939) has the molecular formula C62H41NS and a molecular weight of 832.08 g/mol. Its IUPAC name is N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
PubChem CID172501939
Molecular FormulaC62H41NS
Molecular Weight832.08 g/mol
Exact Mass831.30
IUPAC NameN-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccccc2-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C62H41NS/c1-2-19-42(20-3-1)46-22-6-7-24-48(46)50-26-9-10-27-51(50)53-29-12-15-34-59(53)63(60-35-16-13-30-54(60)56-32-18-33-57-55-31-14-17-36-61(55)64-62(56)57)45-39-37-43(38-40-45)58-41-44-21-4-5-23-47(44)49-25-8-11-28-52(49)58/h1-41H
InChIKeyYYEHVMHABGUNKV-UHFFFAOYSA-N
XLogP18.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.08
LogP ≤ 518.17
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-(2-dibenzothiophen-4-ylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155305678
N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168789429
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501487
N-(2-dibenzothiophen-4-ylphenyl)-N-[3-phenyl-4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155305049
N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-2-amine
CID 172501645
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172500791
N-(2-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 167325795
N-(2-dibenzothiophen-4-ylphenyl)-2-(2-naphthalen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 167326153
N,N-bis(3-dibenzothiophen-4-ylphenyl)phenanthren-9-amine;N,N-bis(3-dibenzothiophen-4-ylphenyl)-3-(4-phenylphenyl)aniline;2-dibenzothiophen-4-yl-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159307447
N-(2-dibenzothiophen-4-ylphenyl)-5-naphthalen-1-yl-2-phenyl-N-(4-phenylphenyl)aniline
CID 167235510
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenylaniline
CID 170040606

Frequently Asked Questions

What is the IUPAC name of N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?
The IUPAC name of N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline (CID 172501939) is N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline.
What is the SMILES notation for N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline is c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccccc2-c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?
The InChIKey is YYEHVMHABGUNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41NS/c1-2-19-42(20-3-1)46-22-6-7-24-48(46)50-26-9-10-27-51(50)53-29-12-15-34-59(53)63(60-35-16-13-30-54(60)56-32-18-33-57-55-31-14-17-36-61(55)64-62(56)57)45-39-37-43(38-40-45)58-41-44-21-4-5-23-47(44)49-25-8-11-28-52(49)58/h1-41H.
What are the key properties of N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?
N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline has a molecular weight of 832.08 g/mol, XLogP of 18.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 172501939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).