4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol

C42H28N2OS2 — CID 134476318

IUPAC4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol
SMILESOc1ccc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2ccccc23)cc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H28N2OS2/c45-38-24-21-30(25-37(38)44(28-11-3-1-4-12-28)29-13-5-2-6-14-29)43(31-19-22-35-33-15-7-9-17-39(33)46-41(35)26-31)32-20-23-36-34-16-8-10-18-40(34)47-42(36)27-32/h1-27,45H
InChIKeyZNLIAQNUEYKKQW-UHFFFAOYSA-N
MW640.83 g/mol
LogP13.07
Rot. Bonds6

About 4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol

4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol (PubChem CID 134476318) has the molecular formula C42H28N2OS2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol.

Molecular Properties

Compound Name4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol
PubChem CID134476318
Molecular FormulaC42H28N2OS2
Molecular Weight640.83 g/mol
Exact Mass640.16
IUPAC Name4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol
SMILESOc1ccc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2ccccc23)cc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H28N2OS2/c45-38-24-21-30(25-37(38)44(28-11-3-1-4-12-28)29-13-5-2-6-14-29)43(31-19-22-35-33-15-7-9-17-39(33)46-41(35)26-31)32-20-23-36-34-16-8-10-18-40(34)47-42(36)27-32/h1-27,45H
InChIKeyZNLIAQNUEYKKQW-UHFFFAOYSA-N
XLogP13.07
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 513.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-phenyl-N-[4-[[4-(N-phenylanilino)phenyl]methyl]phenyl]dibenzothiophen-3-amine
CID 168810593
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
CID 170410658
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
1-N-dibenzothiophen-3-yl-4-N-phenyl-4-N-(4-phenylnaphthalen-1-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177116967
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-3-amine
CID 153299795
3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine
CID 155173000
3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484

Frequently Asked Questions

What is the IUPAC name of 4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol?
The IUPAC name of 4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol (CID 134476318) is 4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol.
What is the SMILES notation for 4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol?
The canonical SMILES for 4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol is Oc1ccc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2ccccc23)cc1N(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol?
The InChIKey is ZNLIAQNUEYKKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2OS2/c45-38-24-21-30(25-37(38)44(28-11-3-1-4-12-28)29-13-5-2-6-14-29)43(31-19-22-35-33-15-7-9-17-39(33)46-41(35)26-31)32-20-23-36-34-16-8-10-18-40(34)47-42(36)27-32/h1-27,45H.
What are the key properties of 4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol?
4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol has a molecular weight of 640.83 g/mol, XLogP of 13.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol is sourced from PubChem (CID 134476318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).