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

C61H50N2S2 — CID 145169929

IUPAC1-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
SMILESC=C/C=C\C.Cc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)ccc1N(c1cccc(-c2ccccc2)c1)c1ccc2sc3ccccc3c2c1.Cc1ccccc1
InChIInChI=1S/C49H34N2S2.C7H8.C5H8/c1-33-29-38(50(36-16-6-3-7-17-36)39-24-27-48-43(31-39)41-19-8-10-21-46(41)52-48)23-26-45(33)51(37-18-12-15-35(30-37)34-13-4-2-5-14-34)40-25-28-49-44(32-40)42-20-9-11-22-47(42)53-49;1-7-5-3-2-4-6-7;1-3-5-4-2/h2-32H,1H3;2-6H,1H3;3-5H,1H2,2H3/b;;5-4-
InChIKeyARIYFYYLPZYSJU-GDUSTKMHSA-N
MW875.22 g/mol
LogP19.08
Rot. Bonds8

About 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

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 (PubChem CID 145169929) has the molecular formula C61H50N2S2 and a molecular weight of 875.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID145169929
Molecular FormulaC61H50N2S2
Molecular Weight875.22 g/mol
Exact Mass874.34
IUPAC Name1-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
SMILESC=C/C=C\C.Cc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)ccc1N(c1cccc(-c2ccccc2)c1)c1ccc2sc3ccccc3c2c1.Cc1ccccc1
InChIInChI=1S/C49H34N2S2.C7H8.C5H8/c1-33-29-38(50(36-16-6-3-7-17-36)39-24-27-48-43(31-39)41-19-8-10-21-46(41)52-48)23-26-45(33)51(37-18-12-15-35(30-37)34-13-4-2-5-14-34)40-25-28-49-44(32-40)42-20-9-11-22-47(42)53-49;1-7-5-3-2-4-6-7;1-3-5-4-2/h2-32H,1H3;2-6H,1H3;3-5H,1H2,2H3/b;;5-4-
InChIKeyARIYFYYLPZYSJU-GDUSTKMHSA-N
XLogP19.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.22
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-(3-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-2-amine
CID 118214718
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-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
3-N-[4-(N-[8-[3-(N-[3-(N-[4-(N-dibenzothiophen-4-ylanilino)phenyl]anilino)phenyl]anilino)phenyl]dibenzothiophen-2-yl]anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 163460336
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\C.Cc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)ccc1N(c1cccc(-c2ccccc2)c1)c1ccc2sc3ccccc3c2c1.Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ARIYFYYLPZYSJU-GDUSTKMHSA-N. The full InChI is InChI=1S/C49H34N2S2.C7H8.C5H8/c1-33-29-38(50(36-16-6-3-7-17-36)39-24-27-48-43(31-39)41-19-8-10-21-46(41)52-48)23-26-45(33)51(37-18-12-15-35(30-37)34-13-4-2-5-14-34)40-25-28-49-44(32-40)42-20-9-11-22-47(42)53-49;1-7-5-3-2-4-6-7;1-3-5-4-2/h2-32H,1H3;2-6H,1H3;3-5H,1H2,2H3/b;;5-4-.
What are the key properties of 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?
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 has a molecular weight of 875.22 g/mol, XLogP of 19.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145169929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).