9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole

C78H50BBrF6N2O2 — CID 160946895

IUPAC9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
SMILESFC(F)(F)c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.FC(F)(F)c1ccc(-c2c3ccccc3c(Br)c3ccccc23)cc1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C39H24F3N.C21H12BrF3.C18H14BNO2/c40-39(41,42)27-21-17-25(18-22-27)37-31-11-1-3-13-33(31)38(34-14-4-2-12-32(34)37)26-19-23-28(24-20-26)43-35-15-7-5-9-29(35)30-10-6-8-16-36(30)43;22-20-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)20)13-9-11-14(12-10-13)21(23,24)25;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/h1-24H;1-12H;1-12,21-22H
InChIKeySVFVTUCVOZESAR-UHFFFAOYSA-N
MW1251.97 g/mol
LogP21.35
Rot. Bonds6

About 9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole

9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole (PubChem CID 160946895) has the molecular formula C78H50BBrF6N2O2 and a molecular weight of 1251.97 g/mol. Its IUPAC name is 9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
PubChem CID160946895
Molecular FormulaC78H50BBrF6N2O2
Molecular Weight1251.97 g/mol
Exact Mass1250.31
IUPAC Name9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
SMILESFC(F)(F)c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.FC(F)(F)c1ccc(-c2c3ccccc3c(Br)c3ccccc23)cc1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C39H24F3N.C21H12BrF3.C18H14BNO2/c40-39(41,42)27-21-17-25(18-22-27)37-31-11-1-3-13-33(31)38(34-14-4-2-12-32(34)37)26-19-23-28(24-20-26)43-35-15-7-5-9-29(35)30-10-6-8-16-36(30)43;22-20-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)20)13-9-11-14(12-10-13)21(23,24)25;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/h1-24H;1-12H;1-12,21-22H
InChIKeySVFVTUCVOZESAR-UHFFFAOYSA-N
XLogP21.35
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.97
LogP ≤ 521.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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9-[4-[10-[3-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
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9-[4-[10-[10-(4-carbazol-9-ylphenyl)anthracen-9-yl]anthracen-9-yl]phenyl]carbazole
CID 58971557
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline
CID 138467780
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
[4-(2-triphenylen-2-ylcarbazol-9-yl)phenyl]boronic acid
CID 175054726
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CID 158856828
1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid
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[4-(2,3-diphenylindol-1-yl)phenyl]boronic acid
CID 68817582
9-[3,5-di(carbazol-9-yl)-2-(4-methylphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 135130807
9-[4-(2-tert-butyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 58991757
9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid
CID 161175388

Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole?
The IUPAC name of 9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole (CID 160946895) is 9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole.
What is the SMILES notation for 9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole?
The canonical SMILES for 9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole is FC(F)(F)c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.FC(F)(F)c1ccc(-c2c3ccccc3c(Br)c3ccccc23)cc1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole?
The InChIKey is SVFVTUCVOZESAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F3N.C21H12BrF3.C18H14BNO2/c40-39(41,42)27-21-17-25(18-22-27)37-31-11-1-3-13-33(31)38(34-14-4-2-12-32(34)37)26-19-23-28(24-20-26)43-35-15-7-5-9-29(35)30-10-6-8-16-36(30)43;22-20-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)20)13-9-11-14(12-10-13)21(23,24)25;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/h1-24H;1-12H;1-12,21-22H.
What are the key properties of 9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole?
9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole has a molecular weight of 1251.97 g/mol, XLogP of 21.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole is sourced from PubChem (CID 160946895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).