1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid

C60H42BBr3N2O6S2 — CID 158167009

IUPAC1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid
SMILESO=S(=O)(c1ccc(Br)cc1)c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.O=S(=O)(c1ccc(Br)cc1)c1ccc(Br)cc1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C30H20BrNO2S.C18H14BNO2.C12H8Br2O2S/c31-23-13-19-26(20-14-23)35(33,34)25-17-11-22(12-18-25)21-9-15-24(16-10-21)32-29-7-3-1-5-27(29)28-6-2-4-8-30(28)32;21-19(22)13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-20H;1-12,21-22H;1-8H
InChIKeyFWYUAMCJOFUBAS-UHFFFAOYSA-N
MW1201.66 g/mol
LogP14.55
Rot. Bonds8

About 1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid

1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid (PubChem CID 158167009) has the molecular formula C60H42BBr3N2O6S2 and a molecular weight of 1201.66 g/mol. Its IUPAC name is 1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid.

Molecular Properties

Compound Name1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid
PubChem CID158167009
Molecular FormulaC60H42BBr3N2O6S2
Molecular Weight1201.66 g/mol
Exact Mass1198.01
IUPAC Name1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid
SMILESO=S(=O)(c1ccc(Br)cc1)c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.O=S(=O)(c1ccc(Br)cc1)c1ccc(Br)cc1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C30H20BrNO2S.C18H14BNO2.C12H8Br2O2S/c31-23-13-19-26(20-14-23)35(33,34)25-17-11-22(12-18-25)21-9-15-24(16-10-21)32-29-7-3-1-5-27(29)28-6-2-4-8-30(28)32;21-19(22)13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-20H;1-12,21-22H;1-8H
InChIKeyFWYUAMCJOFUBAS-UHFFFAOYSA-N
XLogP14.55
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.66
LogP ≤ 514.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[4-(benzenesulfonyl)phenyl]phenyl]carbazole
CID 122679743
9-(4-bromophenyl)carbazole;N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]boronic acid
CID 161144938
1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole
CID 158856828
9-[4-(benzenesulfonyl)phenyl]carbazole
CID 132916142
3-[4-(benzenesulfonyl)phenyl]-9-phenylcarbazole
CID 165401549
9-(3-carbazol-9-ylphenyl)carbazole;9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;9-[4-(4-carbazol-9-ylphenyl)sulfonylphenyl]carbazole
CID 161262026
9-[9-[4-[4-[3-(3,6-diphenylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3,6-diphenylcarbazole
CID 118033411
[4-(2-triphenylen-2-ylcarbazol-9-yl)phenyl]boronic acid
CID 175054726
4-(4-bromophenyl)-2-phenyl-6-pyridin-2-ylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;methane;9-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 158427780
4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid
CID 157177412
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 135323607
9-[4-[4-[4-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041201

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid?
The IUPAC name of 1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid (CID 158167009) is 1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid.
What is the SMILES notation for 1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid?
The canonical SMILES for 1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid is O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.O=S(=O)(c1ccc(Br)cc1)c1ccc(Br)cc1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid?
The InChIKey is FWYUAMCJOFUBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrNO2S.C18H14BNO2.C12H8Br2O2S/c31-23-13-19-26(20-14-23)35(33,34)25-17-11-22(12-18-25)21-9-15-24(16-10-21)32-29-7-3-1-5-27(29)28-6-2-4-8-30(28)32;21-19(22)13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-20H;1-12,21-22H;1-8H.
What are the key properties of 1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid?
1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid has a molecular weight of 1201.66 g/mol, XLogP of 14.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid is sourced from PubChem (CID 158167009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).