5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine

C48H31BrN2S2 — CID 122551935

IUPAC5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESBrc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C48H31BrN2S2/c49-34-27-39(50(35-13-5-2-6-14-35)37-23-25-43-41-15-7-9-17-45(41)52-47(43)30-37)29-40(28-34)51(36-21-19-33(20-22-36)32-11-3-1-4-12-32)38-24-26-44-42-16-8-10-18-46(42)53-48(44)31-38/h1-31H
InChIKeyFOFIVILPORBUMS-UHFFFAOYSA-N
MW779.83 g/mol
LogP15.79
Rot. Bonds7

About 5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine

5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 122551935) has the molecular formula C48H31BrN2S2 and a molecular weight of 779.83 g/mol. Its IUPAC name is 5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID122551935
Molecular FormulaC48H31BrN2S2
Molecular Weight779.83 g/mol
Exact Mass778.11
IUPAC Name5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESBrc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C48H31BrN2S2/c49-34-27-39(50(35-13-5-2-6-14-35)37-23-25-43-41-15-7-9-17-45(41)52-47(43)30-37)29-40(28-34)51(36-21-19-33(20-22-36)32-11-3-1-4-12-32)38-24-26-44-42-16-8-10-18-46(42)53-48(44)31-38/h1-31H
InChIKeyFOFIVILPORBUMS-UHFFFAOYSA-N
XLogP15.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.83
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134471585
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine
CID 122634272
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972
N-[4-(4-phenylphenyl)phenyl]-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 139297951
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
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-iodophenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 142715334
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-amine
CID 130465151
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine (CID 122551935) is 5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine is Brc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)sc2ccccc23)c1.
What is the InChIKey of 5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is FOFIVILPORBUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BrN2S2/c49-34-27-39(50(35-13-5-2-6-14-35)37-23-25-43-41-15-7-9-17-45(41)52-47(43)30-37)29-40(28-34)51(36-21-19-33(20-22-36)32-11-3-1-4-12-32)38-24-26-44-42-16-8-10-18-46(42)53-48(44)31-38/h1-31H.
What are the key properties of 5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?
5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 779.83 g/mol, XLogP of 15.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 122551935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).