N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline

C58H37NS — CID 168747408

IUPACN-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
SMILESc1cc(-c2ccc3ccc4ccccc4c3c2)cc(N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2cccc(-c3ccc4ccc5ccccc5c4c3)c2)c1
InChIInChI=1S/C58H37NS/c1-3-15-51-39(9-1)19-21-41-23-25-46(35-54(41)51)43-11-7-13-49(33-43)59(48-30-27-38(28-31-48)45-29-32-58-56(37-45)53-17-5-6-18-57(53)60-58)50-14-8-12-44(34-50)47-26-24-42-22-20-40-10-2-4-16-52(40)55(42)36-47/h1-37H
InChIKeyLCYYJOSSIOXXAR-UHFFFAOYSA-N
MW780.01 g/mol
LogP17.14
Rot. Bonds6

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

N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline (PubChem CID 168747408) has the molecular formula C58H37NS and a molecular weight of 780.01 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
PubChem CID168747408
Molecular FormulaC58H37NS
Molecular Weight780.01 g/mol
Exact Mass779.26
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
SMILESc1cc(-c2ccc3ccc4ccccc4c3c2)cc(N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2cccc(-c3ccc4ccc5ccccc5c4c3)c2)c1
InChIInChI=1S/C58H37NS/c1-3-15-51-39(9-1)19-21-41-23-25-46(35-54(41)51)43-11-7-13-49(33-43)59(48-30-27-38(28-31-48)45-29-32-58-56(37-45)53-17-5-6-18-57(53)60-58)50-14-8-12-44(34-50)47-26-24-42-22-20-40-10-2-4-16-52(40)55(42)36-47/h1-37H
InChIKeyLCYYJOSSIOXXAR-UHFFFAOYSA-N
XLogP17.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.01
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
N-(4-dibenzothiophen-2-ylphenyl)-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-3-phenylaniline
CID 168846083
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
3-dibenzothiophen-2-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767039
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]naphthalen-1-amine
CID 147348264
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166565819
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline (CID 168747408) is N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline is c1cc(-c2ccc3ccc4ccccc4c3c2)cc(N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2cccc(-c3ccc4ccc5ccccc5c4c3)c2)c1.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline?
The InChIKey is LCYYJOSSIOXXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NS/c1-3-15-51-39(9-1)19-21-41-23-25-46(35-54(41)51)43-11-7-13-49(33-43)59(48-30-27-38(28-31-48)45-29-32-58-56(37-45)53-17-5-6-18-57(53)60-58)50-14-8-12-44(34-50)47-26-24-42-22-20-40-10-2-4-16-52(40)55(42)36-47/h1-37H.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline?
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline has a molecular weight of 780.01 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline is sourced from PubChem (CID 168747408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).