8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine

C54H39N3S — CID 157193783

IUPAC8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccc4sc5ccc(N(c6ccccc6)c6ccccc6)cc5c4c3)cc2)c([2H])c1[2H]
InChIInChI=1S/C54H39N3S/c1-6-17-40(18-7-1)41-29-31-46(32-30-41)57(48-28-16-27-47(37-48)55(42-19-8-2-9-20-42)43-21-10-3-11-22-43)50-34-36-54-52(39-50)51-38-49(33-35-53(51)58-54)56(44-23-12-4-13-24-44)45-25-14-5-15-26-45/h1-39H/i1D,6D,7D,17D,18D
InChIKeyMRZFDDPKZJVTQA-QTTKOPGXSA-N
MW767.02 g/mol
LogP16.13
Rot. Bonds10

About 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine

8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine (PubChem CID 157193783) has the molecular formula C54H39N3S and a molecular weight of 767.02 g/mol. Its IUPAC name is 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine.

Molecular Properties

Compound Name8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine
PubChem CID157193783
Molecular FormulaC54H39N3S
Molecular Weight767.02 g/mol
Exact Mass766.32
IUPAC Name8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccc4sc5ccc(N(c6ccccc6)c6ccccc6)cc5c4c3)cc2)c([2H])c1[2H]
InChIInChI=1S/C54H39N3S/c1-6-17-40(18-7-1)41-29-31-46(32-30-41)57(48-28-16-27-47(37-48)55(42-19-8-2-9-20-42)43-21-10-3-11-22-43)50-34-36-54-52(39-50)51-38-49(33-35-53(51)58-54)56(44-23-12-4-13-24-44)45-25-14-5-15-26-45/h1-39H/i1D,6D,7D,17D,18D
InChIKeyMRZFDDPKZJVTQA-QTTKOPGXSA-N
XLogP16.13
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.02
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine 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-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
CID 177117007
7-N,7-N-dinaphthalen-2-yl-2-N-phenyl-2-N-[3-phenyl-5-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine;2-N-(2,3,4,5,6-pentadeuteriophenyl)-7-N-phenyl-7-N-(4-phenylphenyl)-2-N-[3-(N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine
CID 158389686
N,4-diphenyl-N-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]aniline
CID 121296540
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine
CID 168805460
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine?
The IUPAC name of 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine (CID 157193783) is 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine.
What is the SMILES notation for 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine?
The canonical SMILES for 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccc4sc5ccc(N(c6ccccc6)c6ccccc6)cc5c4c3)cc2)c([2H])c1[2H].
What is the InChIKey of 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine?
The InChIKey is MRZFDDPKZJVTQA-QTTKOPGXSA-N. The full InChI is InChI=1S/C54H39N3S/c1-6-17-40(18-7-1)41-29-31-46(32-30-41)57(48-28-16-27-47(37-48)55(42-19-8-2-9-20-42)43-21-10-3-11-22-43)50-34-36-54-52(39-50)51-38-49(33-35-53(51)58-54)56(44-23-12-4-13-24-44)45-25-14-5-15-26-45/h1-39H/i1D,6D,7D,17D,18D.
What are the key properties of 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine?
8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine has a molecular weight of 767.02 g/mol, XLogP of 16.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine is sourced from PubChem (CID 157193783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).