1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine

C51H38BBr2N3O10S4 — CID 157120466

IUPAC1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine
SMILESO=S(=O)(c1ccc(-c2cccnc2)cc1)c1ccc(S(=O)(=O)c2ccc(-c3cccnc3)cc2)cc1.O=S(=O)(c1ccc(Br)cc1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1.OB(O)c1cccnc1
InChIInChI=1S/C28H20N2O4S2.C18H12Br2O4S2.C5H6BNO2/c31-35(32,25-9-5-21(6-10-25)23-3-1-17-29-19-23)27-13-15-28(16-14-27)36(33,34)26-11-7-22(8-12-26)24-4-2-18-30-20-24;19-13-1-5-15(6-2-13)25(21,22)17-9-11-18(12-10-17)26(23,24)16-7-3-14(20)4-8-16;8-6(9)5-2-1-3-7-4-5/h1-20H;1-12H;1-4,8-9H
InChIKeyAHXGZIZLUMROPO-UHFFFAOYSA-N
MW1151.76 g/mol
LogP9.11
Rot. Bonds11

About 1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine

1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine (PubChem CID 157120466) has the molecular formula C51H38BBr2N3O10S4 and a molecular weight of 1151.76 g/mol. Its IUPAC name is 1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine.

Molecular Properties

Compound Name1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine
PubChem CID157120466
Molecular FormulaC51H38BBr2N3O10S4
Molecular Weight1151.76 g/mol
Exact Mass1148.99
IUPAC Name1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine
SMILESO=S(=O)(c1ccc(-c2cccnc2)cc1)c1ccc(S(=O)(=O)c2ccc(-c3cccnc3)cc2)cc1.O=S(=O)(c1ccc(Br)cc1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1.OB(O)c1cccnc1
InChIInChI=1S/C28H20N2O4S2.C18H12Br2O4S2.C5H6BNO2/c31-35(32,25-9-5-21(6-10-25)23-3-1-17-29-19-23)27-13-15-28(16-14-27)36(33,34)26-11-7-22(8-12-26)24-4-2-18-30-20-24;19-13-1-5-15(6-2-13)25(21,22)17-9-11-18(12-10-17)26(23,24)16-7-3-14(20)4-8-16;8-6(9)5-2-1-3-7-4-5/h1-20H;1-12H;1-4,8-9H
InChIKeyAHXGZIZLUMROPO-UHFFFAOYSA-N
XLogP9.11
TPSA215.69 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.76
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)pyridine;deuterium monohydride;methane;(4-pyridin-3-ylphenyl)boronic acid
CID 161239163
4-pyridin-3-ylbenzenesulfonyl chloride
CID 10682327
2-[4-(4-bromophenyl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155757980
N'-(4-bromobenzoyl)-4-pyridin-3-ylbenzohydrazide
CID 58858311
methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid
CID 158556507
(4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine
CID 165063634
1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid
CID 158167009
3-azulen-6-ylpyridine
CID 86232079
adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine
CID 157493138
bromomethane;3-methylpyridine;pyridin-3-ylboronic acid
CID 159846094
3-(benzenesulfonyl)pyridine
CID 5147032
2,3-dimethylbutane-2,3-diol;pyridin-3-ylboronic acid
CID 162238895

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine?
The IUPAC name of 1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine (CID 157120466) is 1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine.
What is the SMILES notation for 1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine?
The canonical SMILES for 1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine is O=S(=O)(c1ccc(-c2cccnc2)cc1)c1ccc(S(=O)(=O)c2ccc(-c3cccnc3)cc2)cc1.O=S(=O)(c1ccc(Br)cc1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1.OB(O)c1cccnc1.
What is the InChIKey of 1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine?
The InChIKey is AHXGZIZLUMROPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4S2.C18H12Br2O4S2.C5H6BNO2/c31-35(32,25-9-5-21(6-10-25)23-3-1-17-29-19-23)27-13-15-28(16-14-27)36(33,34)26-11-7-22(8-12-26)24-4-2-18-30-20-24;19-13-1-5-15(6-2-13)25(21,22)17-9-11-18(12-10-17)26(23,24)16-7-3-14(20)4-8-16;8-6(9)5-2-1-3-7-4-5/h1-20H;1-12H;1-4,8-9H.
What are the key properties of 1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine?
1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine has a molecular weight of 1151.76 g/mol, XLogP of 9.11, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-bromophenyl)sulfonyl]benzene;pyridin-3-ylboronic acid;3-[4-[4-(4-pyridin-3-ylphenyl)sulfonylphenyl]sulfonylphenyl]pyridine is sourced from PubChem (CID 157120466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).