5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine

C54H35BrN2S2 — CID 134471589

IUPAC5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESBrc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1
InChIInChI=1S/C54H35BrN2S2/c55-38-33-43(56(39-13-3-1-4-14-39)40-15-5-2-6-16-40)35-44(34-38)57(41-29-25-36(26-30-41)45-19-11-21-49-47-17-7-9-23-51(47)58-53(45)49)42-31-27-37(28-32-42)46-20-12-22-50-48-18-8-10-24-52(48)59-54(46)50/h1-35H
InChIKeyZFXURYKYNQKWPS-UHFFFAOYSA-N
MW855.93 g/mol
LogP17.46
Rot. Bonds8

About 5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine

5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine (PubChem CID 134471589) has the molecular formula C54H35BrN2S2 and a molecular weight of 855.93 g/mol. Its IUPAC name is 5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
PubChem CID134471589
Molecular FormulaC54H35BrN2S2
Molecular Weight855.93 g/mol
Exact Mass854.14
IUPAC Name5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESBrc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1
InChIInChI=1S/C54H35BrN2S2/c55-38-33-43(56(39-13-3-1-4-14-39)40-15-5-2-6-16-40)35-44(34-38)57(41-29-25-36(26-30-41)45-19-11-21-49-47-17-7-9-23-51(47)58-53(45)49)42-31-27-37(28-32-42)46-20-12-22-50-48-18-8-10-24-52(48)59-54(46)50/h1-35H
InChIKeyZFXURYKYNQKWPS-UHFFFAOYSA-N
XLogP17.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.93
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
3-N-dibenzothiophen-2-yl-1-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 118605050
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
5-N-(4-dibenzothiophen-2-ylphenyl)-1-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605064
5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118604840
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 90351007

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine (CID 134471589) is 5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine is Brc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1.
What is the InChIKey of 5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The InChIKey is ZFXURYKYNQKWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BrN2S2/c55-38-33-43(56(39-13-3-1-4-14-39)40-15-5-2-6-16-40)35-44(34-38)57(41-29-25-36(26-30-41)45-19-11-21-49-47-17-7-9-23-51(47)58-53(45)49)42-31-27-37(28-32-42)46-20-12-22-50-48-18-8-10-24-52(48)59-54(46)50/h1-35H.
What are the key properties of 5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine has a molecular weight of 855.93 g/mol, XLogP of 17.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 134471589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).