3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline

C36H26BrNS — CID 144990293

IUPAC3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline
SMILESBrc1ccc(-c2cccc(N(C3=CC=CCC3)c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c2)cc1
InChIInChI=1S/C36H26BrNS/c37-29-18-13-25(14-19-29)27-7-6-10-32(23-27)38(30-8-2-1-3-9-30)31-20-15-26(16-21-31)28-17-22-36-34(24-28)33-11-4-5-12-35(33)39-36/h1-2,4-8,10-24H,3,9H2
InChIKeyIJJPDVZELQUJJS-UHFFFAOYSA-N
MW584.58 g/mol
LogP11.52
Rot. Bonds5

About 3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline

3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline (PubChem CID 144990293) has the molecular formula C36H26BrNS and a molecular weight of 584.58 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline
PubChem CID144990293
Molecular FormulaC36H26BrNS
Molecular Weight584.58 g/mol
Exact Mass583.10
IUPAC Name3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline
SMILESBrc1ccc(-c2cccc(N(C3=CC=CCC3)c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c2)cc1
InChIInChI=1S/C36H26BrNS/c37-29-18-13-25(14-19-29)27-7-6-10-32(23-27)38(30-8-2-1-3-9-30)31-20-15-26(16-21-31)28-17-22-36-34(24-28)33-11-4-5-12-35(33)39-36/h1-2,4-8,10-24H,3,9H2
InChIKeyIJJPDVZELQUJJS-UHFFFAOYSA-N
XLogP11.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline
CID 154955078
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline
CID 123472005
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
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-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
CID 90076169

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline?
The IUPAC name of 3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline (CID 144990293) is 3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline.
What is the SMILES notation for 3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline?
The canonical SMILES for 3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline is Brc1ccc(-c2cccc(N(C3=CC=CCC3)c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline?
The InChIKey is IJJPDVZELQUJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26BrNS/c37-29-18-13-25(14-19-29)27-7-6-10-32(23-27)38(30-8-2-1-3-9-30)31-20-15-26(16-21-31)28-17-22-36-34(24-28)33-11-4-5-12-35(33)39-36/h1-2,4-8,10-24H,3,9H2.
What are the key properties of 3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline?
3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline has a molecular weight of 584.58 g/mol, XLogP of 11.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline is sourced from PubChem (CID 144990293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).