9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid

C60H40BBrN4O2 — CID 160677517

IUPAC9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid
SMILESBrc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.OB(O)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C30H21BN2O2.C30H19BrN2/c34-31(35)20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33;31-20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33/h1-19,34-35H;1-19H
InChIKeyRNSGJCIITVTUKJ-UHFFFAOYSA-N
MW939.72 g/mol
LogP14.20
Rot. Bonds5

About 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid

9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid (PubChem CID 160677517) has the molecular formula C60H40BBrN4O2 and a molecular weight of 939.72 g/mol. Its IUPAC name is 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid.

Molecular Properties

Compound Name9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid
PubChem CID160677517
Molecular FormulaC60H40BBrN4O2
Molecular Weight939.72 g/mol
Exact Mass938.24
IUPAC Name9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid
SMILESBrc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.OB(O)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C30H21BN2O2.C30H19BrN2/c34-31(35)20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33;31-20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33/h1-19,34-35H;1-19H
InChIKeyRNSGJCIITVTUKJ-UHFFFAOYSA-N
XLogP14.20
TPSA60.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.72
LogP ≤ 514.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[3,5-di(carbazol-9-yl)phenyl]carbazole;molecular hydrogen
CID 160506495
9-[3-(4-bromophenyl)-5-carbazol-9-ylphenyl]carbazole
CID 59413518
9-[3-[3,5-bis[3,5-di(carbazol-9-yl)phenyl]phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 102341656
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
[3-bromo-5-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-triphenylsilane
CID 162490214
N-(3-bromo-5-carbazol-9-ylphenyl)-N-naphthalen-1-ylnaphthalen-1-amine
CID 144888357
(3-carbazol-9-ylphenyl)boronic acid;1,3-dibromo-2-iodobenzene;9-[3-(2,6-dibromophenyl)phenyl]carbazole
CID 160993928
9-(3-carbazol-9-yl-5-fluorophenyl)carbazole
CID 59399166
1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid
CID 158167009
1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole
CID 158856828
(8-carbazol-9-yldibenzothiophen-2-yl)boronic acid
CID 86730009
[4-(2-triphenylen-2-ylcarbazol-9-yl)phenyl]boronic acid
CID 175054726

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid?
The IUPAC name of 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid (CID 160677517) is 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid.
What is the SMILES notation for 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid?
The canonical SMILES for 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid is Brc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.OB(O)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid?
The InChIKey is RNSGJCIITVTUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BN2O2.C30H19BrN2/c34-31(35)20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33;31-20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33/h1-19,34-35H;1-19H.
What are the key properties of 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid?
9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid has a molecular weight of 939.72 g/mol, XLogP of 14.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;[3,5-di(carbazol-9-yl)phenyl]boronic acid is sourced from PubChem (CID 160677517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).