4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine

C25H18BrNS — CID 153498002

IUPAC4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine
SMILESCc1cccc(N(c2ccccc2)c2cc(Br)c3sc4ccccc4c3c2)c1
InChIInChI=1S/C25H18BrNS/c1-17-8-7-11-19(14-17)27(18-9-3-2-4-10-18)20-15-22-21-12-5-6-13-24(21)28-25(22)23(26)16-20/h2-16H,1H3
InChIKeyBFZBTDFXKOHHRC-UHFFFAOYSA-N
MW444.40 g/mol
LogP8.60
Rot. Bonds3

About 4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine

4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine (PubChem CID 153498002) has the molecular formula C25H18BrNS and a molecular weight of 444.40 g/mol. Its IUPAC name is 4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine.

Molecular Properties

Compound Name4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine
PubChem CID153498002
Molecular FormulaC25H18BrNS
Molecular Weight444.40 g/mol
Exact Mass443.03
IUPAC Name4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine
SMILESCc1cccc(N(c2ccccc2)c2cc(Br)c3sc4ccccc4c3c2)c1
InChIInChI=1S/C25H18BrNS/c1-17-8-7-11-19(14-17)27(18-9-3-2-4-10-18)20-15-22-21-12-5-6-13-24(21)28-25(22)23(26)16-20/h2-16H,1H3
InChIKeyBFZBTDFXKOHHRC-UHFFFAOYSA-N
XLogP8.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(4-fluorophenyl)-N-phenyldibenzothiophen-2-amine
CID 153498058
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605031
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
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
4-bromo-N-dibenzothiophen-4-yl-N-phenyldibenzothiophen-2-amine;4-bromo-N,N-dinaphthalen-2-yl-6-phenyldibenzothiophen-2-amine;4-bromo-N-(4-methylphenyl)-N-phenyldibenzothiophen-2-amine
CID 157181431
5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605046
9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine
CID 58461923
8-bromo-N,N-diphenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 153498004
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
4-(2-carbazol-9-ylphenyl)-N-(3,4-diphenylphenyl)-N-(3-methylphenyl)dibenzothiophen-2-amine
CID 176608635
9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine
CID 129194378
N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464973

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine?
The IUPAC name of 4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine (CID 153498002) is 4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine.
What is the SMILES notation for 4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine?
The canonical SMILES for 4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine is Cc1cccc(N(c2ccccc2)c2cc(Br)c3sc4ccccc4c3c2)c1.
What is the InChIKey of 4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine?
The InChIKey is BFZBTDFXKOHHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNS/c1-17-8-7-11-19(14-17)27(18-9-3-2-4-10-18)20-15-22-21-12-5-6-13-24(21)28-25(22)23(26)16-20/h2-16H,1H3.
What are the key properties of 4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine?
4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine has a molecular weight of 444.40 g/mol, XLogP of 8.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine is sourced from PubChem (CID 153498002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).