4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane

C37H32BBrN2O2S2 — CID 159841606

IUPAC4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane
SMILESC.Nc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.Nc1ccc(Br)cc1.OB(O)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C18H13NS.C12H9BO2S.C6H6BrN.CH4/c19-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;7-5-1-3-6(8)4-2-5;/h1-11H,19H2;1-7,14-15H;1-4H,8H2;1H4
InChIKeyNOTBKWNKCWCJSB-UHFFFAOYSA-N
MW691.53 g/mol
LogP9.71
Rot. Bonds2

About 4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane

4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane (PubChem CID 159841606) has the molecular formula C37H32BBrN2O2S2 and a molecular weight of 691.53 g/mol. Its IUPAC name is 4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane.

Molecular Properties

Compound Name4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane
PubChem CID159841606
Molecular FormulaC37H32BBrN2O2S2
Molecular Weight691.53 g/mol
Exact Mass690.12
IUPAC Name4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane
SMILESC.Nc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.Nc1ccc(Br)cc1.OB(O)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C18H13NS.C12H9BO2S.C6H6BrN.CH4/c19-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;7-5-1-3-6(8)4-2-5;/h1-11H,19H2;1-7,14-15H;1-4H,8H2;1H4
InChIKeyNOTBKWNKCWCJSB-UHFFFAOYSA-N
XLogP9.71
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.53
LogP ≤ 59.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(7-phenyldibenzothiophen-2-yl)boronic acid
CID 141436106
2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid
CID 160866408
(8-boronodibenzothiophen-2-yl)boronic acid
CID 2792628
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
(8-dibenzofuran-4-yldibenzothiophen-2-yl)boronic acid
CID 141395438
10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline
CID 157289320
3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen
CID 161107448
(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
CID 142752823
[4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid
CID 170776675
2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid
CID 157051154
2-(4-iodophenyl)dibenzothiophene
CID 118465203
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane?
The IUPAC name of 4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane (CID 159841606) is 4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane.
What is the SMILES notation for 4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane?
The canonical SMILES for 4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane is C.Nc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.Nc1ccc(Br)cc1.OB(O)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane?
The InChIKey is NOTBKWNKCWCJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NS.C12H9BO2S.C6H6BrN.CH4/c19-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;7-5-1-3-6(8)4-2-5;/h1-11H,19H2;1-7,14-15H;1-4H,8H2;1H4.
What are the key properties of 4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane?
4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane has a molecular weight of 691.53 g/mol, XLogP of 9.71, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane is sourced from PubChem (CID 159841606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).