4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine

C74H48N2S2 — CID 146638922

IUPAC4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc(-c4ccc(-c5cc(N(c6ccccc6)c6cc7ccccc7c7ccccc67)cc6c5sc5ccccc56)cc4)c4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C74H48N2S2/c1-4-19-49(20-5-1)51-39-41-57(42-40-51)75(58-27-18-24-54(43-58)50-21-6-2-7-22-50)59-45-66(73-68(47-59)64-31-14-16-33-71(64)77-73)52-35-37-53(38-36-52)67-46-60(48-69-65-32-15-17-34-72(65)78-74(67)69)76(56-25-8-3-9-26-56)70-44-55-23-10-11-28-61(55)62-29-12-13-30-63(62)70/h1-48H
InChIKeyDTSKHSMAVCKEJZ-UHFFFAOYSA-N
MW1029.35 g/mol
LogP22.34
Rot. Bonds10

About 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine

4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 146638922) has the molecular formula C74H48N2S2 and a molecular weight of 1029.35 g/mol. Its IUPAC name is 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound Name4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
PubChem CID146638922
Molecular FormulaC74H48N2S2
Molecular Weight1029.35 g/mol
Exact Mass1028.33
IUPAC Name4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc(-c4ccc(-c5cc(N(c6ccccc6)c6cc7ccccc7c7ccccc67)cc6c5sc5ccccc56)cc4)c4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C74H48N2S2/c1-4-19-49(20-5-1)51-39-41-57(42-40-51)75(58-27-18-24-54(43-58)50-21-6-2-7-22-50)59-45-66(73-68(47-59)64-31-14-16-33-71(64)77-73)52-35-37-53(38-36-52)67-46-60(48-69-65-32-15-17-34-72(65)78-74(67)69)76(56-25-8-3-9-26-56)70-44-55-23-10-11-28-61(55)62-29-12-13-30-63(62)70/h1-48H
InChIKeyDTSKHSMAVCKEJZ-UHFFFAOYSA-N
XLogP22.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.35
LogP ≤ 522.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine 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-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 170038407
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-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
CID 167086766
N-phenyl-N-[4-[3-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine
CID 145256486
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2,4-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 157248341
N-dibenzothiophen-4-yl-N-[4-[4-[di(dibenzothiophen-4-yl)amino]phenyl]phenyl]dibenzothiophen-4-amine;N-[4-[4-[dibenzothiophen-2-yl(phenanthren-9-yl)amino]phenyl]phenyl]-N-phenanthren-9-yldibenzothiophen-2-amine;N-[4-[4-[dibenzothiophen-4-yl(phenanthren-9-yl)amino]phenyl]phenyl]-N-phenanthren-9-yldibenzothiophen-4-amine;N-[4-[4-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine;1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,4-N-di(dibenzothiophen-2-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158061684
N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine
CID 169007286
5-N-(4-dibenzothiophen-4-ylphenyl)-5-N-naphthalen-2-yl-1-N,3-N-bis(3-phenylphenyl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604879
4-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine;4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine;4-naphthalen-2-yl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 162263920
4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 161489746

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine (CID 146638922) is 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc(-c4ccc(-c5cc(N(c6ccccc6)c6cc7ccccc7c7ccccc67)cc6c5sc5ccccc56)cc4)c4sc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is DTSKHSMAVCKEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H48N2S2/c1-4-19-49(20-5-1)51-39-41-57(42-40-51)75(58-27-18-24-54(43-58)50-21-6-2-7-22-50)59-45-66(73-68(47-59)64-31-14-16-33-71(64)77-73)52-35-37-53(38-36-52)67-46-60(48-69-65-32-15-17-34-72(65)78-74(67)69)76(56-25-8-3-9-26-56)70-44-55-23-10-11-28-61(55)62-29-12-13-30-63(62)70/h1-48H.
What are the key properties of 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine?
4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 1029.35 g/mol, XLogP of 22.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 146638922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).