3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene

C67H57N3S — CID 145448362

IUPAC3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.CC.c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(N(c4cccc(N(c5ccccc5)c5ccccc5)c4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1
InChIInChI=1S/C60H43N3S.C5H8.C2H6/c1-5-18-44(19-6-1)46-34-36-50(37-35-46)62(51-27-15-22-47(40-51)45-20-7-2-8-21-45)53-29-17-31-55(42-53)63(56-38-39-58-57-32-13-14-33-59(57)64-60(58)43-56)54-30-16-28-52(41-54)61(48-23-9-3-10-24-48)49-25-11-4-12-26-49;1-3-5-4-2;1-2/h1-43H;3-5H,1H2,2H3;1-2H3/b;5-4-;
InChIKeyHZZQBNUUINSYDK-FXHNQCOHSA-N
MW936.28 g/mol
LogP20.57
Rot. Bonds12

About 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene

3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene (PubChem CID 145448362) has the molecular formula C67H57N3S and a molecular weight of 936.28 g/mol. Its IUPAC name is 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene
PubChem CID145448362
Molecular FormulaC67H57N3S
Molecular Weight936.28 g/mol
Exact Mass935.43
IUPAC Name3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.CC.c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(N(c4cccc(N(c5ccccc5)c5ccccc5)c4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1
InChIInChI=1S/C60H43N3S.C5H8.C2H6/c1-5-18-44(19-6-1)46-34-36-50(37-35-46)62(51-27-15-22-47(40-51)45-20-7-2-8-21-45)53-29-17-31-55(42-53)63(56-38-39-58-57-32-13-14-33-59(57)64-60(58)43-56)54-30-16-28-52(41-54)61(48-23-9-3-10-24-48)49-25-11-4-12-26-49;1-3-5-4-2;1-2/h1-43H;3-5H,1H2,2H3;1-2H3/b;5-4-;
InChIKeyHZZQBNUUINSYDK-FXHNQCOHSA-N
XLogP20.57
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.28
LogP ≤ 520.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene 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

1-N,4-N-di(dibenzothiophen-2-yl)-2-methyl-4-N-phenyl-1-N-(3-phenylphenyl)benzene-1,4-diamine;(3Z)-penta-1,3-diene;toluene
CID 145169929
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-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene
CID 145272985
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
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-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818
buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene
CID 143856157
N-phenyl-N-[4-(5,6,7,8-tetraphenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 161434053
5-[4-(N-dibenzothiophen-3-yl-3-phenylanilino)naphthalen-1-yl]-1-N,1-N,3-N-triphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 146588762
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
CID 90076169
N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 167093363

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene?
The IUPAC name of 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene (CID 145448362) is 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene.
What is the SMILES notation for 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene?
The canonical SMILES for 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene is C=C/C=C\C.CC.c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(N(c4cccc(N(c5ccccc5)c5ccccc5)c4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1.
What is the InChIKey of 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene?
The InChIKey is HZZQBNUUINSYDK-FXHNQCOHSA-N. The full InChI is InChI=1S/C60H43N3S.C5H8.C2H6/c1-5-18-44(19-6-1)46-34-36-50(37-35-46)62(51-27-15-22-47(40-51)45-20-7-2-8-21-45)53-29-17-31-55(42-53)63(56-38-39-58-57-32-13-14-33-59(57)64-60(58)43-56)54-30-16-28-52(41-54)61(48-23-9-3-10-24-48)49-25-11-4-12-26-49;1-3-5-4-2;1-2/h1-43H;3-5H,1H2,2H3;1-2H3/b;5-4-;.
What are the key properties of 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene?
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene has a molecular weight of 936.28 g/mol, XLogP of 20.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene is sourced from PubChem (CID 145448362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).