N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline

C56H37NS — CID 169065539

IUPACN-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccccc5)c5ccc(-c6cccc7c6sc6ccccc67)cc5)c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C56H37NS/c1-4-16-39(17-5-1)54-50-26-11-10-24-47(50)48-35-32-42(37-52(48)55(54)40-18-6-2-7-19-40)41-20-14-23-45(36-41)57(43-21-8-3-9-22-43)44-33-30-38(31-34-44)46-27-15-28-51-49-25-12-13-29-53(49)58-56(46)51/h1-37H
InChIKeyGHXMKDNFGIMDJH-UHFFFAOYSA-N
MW755.99 g/mol
LogP16.50
Rot. Bonds7

About N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline

N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline (PubChem CID 169065539) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline
PubChem CID169065539
Molecular FormulaC56H37NS
Molecular Weight755.99 g/mol
Exact Mass755.26
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccccc5)c5ccc(-c6cccc7c6sc6ccccc67)cc5)c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C56H37NS/c1-4-16-39(17-5-1)54-50-26-11-10-24-47(50)48-35-32-42(37-52(48)55(54)40-18-6-2-7-19-40)41-20-14-23-45(36-41)57(43-21-8-3-9-22-43)44-33-30-38(31-34-44)46-27-15-28-51-49-25-12-13-29-53(49)58-56(46)51/h1-37H
InChIKeyGHXMKDNFGIMDJH-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

N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064173
N-(3-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064842
N-(4-dibenzothiophen-4-ylphenyl)-N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-2,6-diphenylaniline
CID 169065383
N-(3-dibenzothiophen-4-ylphenyl)-9,10-diphenyl-N-(3-phenylphenyl)phenanthren-2-amine
CID 169064800
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
CID 169063836
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169063761
N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 142541696
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-6-phenylnaphthalen-2-amine
CID 169062517
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
N-(3-dibenzothiophen-4-ylphenyl)-N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]naphthalen-1-amine
CID 169063967
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline (CID 169065539) is N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline is c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccccc5)c5ccc(-c6cccc7c6sc6ccccc67)cc5)c4)ccc3c3ccccc23)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline?
The InChIKey is GHXMKDNFGIMDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c1-4-16-39(17-5-1)54-50-26-11-10-24-47(50)48-35-32-42(37-52(48)55(54)40-18-6-2-7-19-40)41-20-14-23-45(36-41)57(43-21-8-3-9-22-43)44-33-30-38(31-34-44)46-27-15-28-51-49-25-12-13-29-53(49)58-56(46)51/h1-37H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline?
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline 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 N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline is sourced from PubChem (CID 169065539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).