5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine

C46H31BrN2S — CID 122634272

IUPAC5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine
SMILESBrc1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2cccc(-c3ccccc3)c2)c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C46H31BrN2S/c47-36-28-41(48(37-17-5-2-6-18-37)39-23-22-33-14-7-8-15-34(33)27-39)30-42(29-36)49(38-19-11-16-35(26-38)32-12-3-1-4-13-32)40-24-25-44-43-20-9-10-21-45(43)50-46(44)31-40/h1-31H
InChIKeyBGDOGDDKEYQIKO-UHFFFAOYSA-N
MW723.74 g/mol
LogP14.58
Rot. Bonds7

About 5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine

5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine (PubChem CID 122634272) has the molecular formula C46H31BrN2S and a molecular weight of 723.74 g/mol. Its IUPAC name is 5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine
PubChem CID122634272
Molecular FormulaC46H31BrN2S
Molecular Weight723.74 g/mol
Exact Mass722.14
IUPAC Name5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine
SMILESBrc1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2cccc(-c3ccccc3)c2)c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C46H31BrN2S/c47-36-28-41(48(37-17-5-2-6-18-37)39-23-22-33-14-7-8-15-34(33)27-39)30-42(29-36)49(38-19-11-16-35(26-38)32-12-3-1-4-13-32)40-24-25-44-43-20-9-10-21-45(43)50-46(44)31-40/h1-31H
InChIKeyBGDOGDDKEYQIKO-UHFFFAOYSA-N
XLogP14.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.74
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[7-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174256225
5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 122551935
5-bromo-3-N,3-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine;5-bromo-3-N-(4-dibenzothiophen-3-ylphenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-bromo-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-dinaphthalen-2-ylbenzene-1,3-diamine;methane
CID 161270733
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604927
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 169065390
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 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) is 5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine is Brc1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2cccc(-c3ccccc3)c2)c2ccc3c(c2)sc2ccccc23)c1.
What is the InChIKey of 5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine?
The InChIKey is BGDOGDDKEYQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31BrN2S/c47-36-28-41(48(37-17-5-2-6-18-37)39-23-22-33-14-7-8-15-34(33)27-39)30-42(29-36)49(38-19-11-16-35(26-38)32-12-3-1-4-13-32)40-24-25-44-43-20-9-10-21-45(43)50-46(44)31-40/h1-31H.
What are the key properties of 5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine?
5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine has a molecular weight of 723.74 g/mol, XLogP of 14.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 122634272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).