2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline

C60H41NS — CID 170301381

IUPAC2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline
SMILESC1=CCCC(c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6c5ccc5ccccc56)c4)c4cccc(-c5cccc6sc7ccccc7c56)c4)c23)=C1
InChIInChI=1S/C60H41NS/c1-2-16-40(17-3-1)49-29-12-19-42-20-13-32-54(59(42)49)53-26-6-8-33-56(53)61(46-24-11-22-44(39-46)50-30-15-35-58-60(50)55-27-7-9-34-57(55)62-58)45-23-10-21-43(38-45)48-28-14-31-51-47-25-5-4-18-41(47)36-37-52(48)51/h1-2,4-16,18-39H,3,17H2
InChIKeyDGBOWGLUVMZFQR-UHFFFAOYSA-N
MW808.06 g/mol
LogP17.72
Rot. Bonds7

About 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline

2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline (PubChem CID 170301381) has the molecular formula C60H41NS and a molecular weight of 808.06 g/mol. Its IUPAC name is 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline.

Molecular Properties

Compound Name2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline
PubChem CID170301381
Molecular FormulaC60H41NS
Molecular Weight808.06 g/mol
Exact Mass807.30
IUPAC Name2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline
SMILESC1=CCCC(c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6c5ccc5ccccc56)c4)c4cccc(-c5cccc6sc7ccccc7c56)c4)c23)=C1
InChIInChI=1S/C60H41NS/c1-2-16-40(17-3-1)49-29-12-19-42-20-13-32-54(59(42)49)53-26-6-8-33-56(53)61(46-24-11-22-44(39-46)50-30-15-35-58-60(50)55-27-7-9-34-57(55)62-58)45-23-10-21-43(38-45)48-28-14-31-51-47-25-5-4-18-41(47)36-37-52(48)51/h1-2,4-16,18-39H,3,17H2
InChIKeyDGBOWGLUVMZFQR-UHFFFAOYSA-N
XLogP17.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.06
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-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-(3-dibenzothiophen-1-ylphenyl)-2-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 168766669
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-3-ylphenyl)-N-(3-naphthalen-1-ylphenyl)aniline
CID 168767284
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172502253
N-(2-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 167325748
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 163818280
N-(2-dibenzothiophen-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)-2-(8-phenylnaphthalen-1-yl)aniline
CID 170300378
2-dibenzothiophen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 167326060
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982
N-(3-dibenzothiophen-1-ylphenyl)-N-(2-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 168766712
2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167235532
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 167182895
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-1-amine
CID 167324838

Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline?
The IUPAC name of 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline (CID 170301381) is 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline.
What is the SMILES notation for 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline?
The canonical SMILES for 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline is C1=CCCC(c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6c5ccc5ccccc56)c4)c4cccc(-c5cccc6sc7ccccc7c56)c4)c23)=C1.
What is the InChIKey of 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline?
The InChIKey is DGBOWGLUVMZFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41NS/c1-2-16-40(17-3-1)49-29-12-19-42-20-13-32-54(59(42)49)53-26-6-8-33-56(53)61(46-24-11-22-44(39-46)50-30-15-35-58-60(50)55-27-7-9-34-57(55)62-58)45-23-10-21-43(38-45)48-28-14-31-51-47-25-5-4-18-41(47)36-37-52(48)51/h1-2,4-16,18-39H,3,17H2.
What are the key properties of 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline?
2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline has a molecular weight of 808.06 g/mol, XLogP of 17.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline is sourced from PubChem (CID 170301381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).