3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid

C54H42BBrN2O2 — CID 158986771

IUPAC3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(B(O)O)ccc43)cc21.CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(Br)ccc43)cc21
InChIInChI=1S/C27H22BNO2.C27H20BrN/c1-27(2)23-9-5-3-7-19(23)20-13-12-18(16-24(20)27)29-25-10-6-4-8-21(25)22-15-17(28(30)31)11-14-26(22)29;1-27(2)23-9-5-3-7-19(23)20-13-12-18(16-24(20)27)29-25-10-6-4-8-21(25)22-15-17(28)11-14-26(22)29/h3-16,30-31H,1-2H3;3-16H,1-2H3
InChIKeyJPQXABAIYVDXRY-UHFFFAOYSA-N
MW841.66 g/mol
LogP12.62
Rot. Bonds3

About 3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid

3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid (PubChem CID 158986771) has the molecular formula C54H42BBrN2O2 and a molecular weight of 841.66 g/mol. Its IUPAC name is 3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid.

Molecular Properties

Compound Name3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
PubChem CID158986771
Molecular FormulaC54H42BBrN2O2
Molecular Weight841.66 g/mol
Exact Mass840.25
IUPAC Name3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(B(O)O)ccc43)cc21.CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(Br)ccc43)cc21
InChIInChI=1S/C27H22BNO2.C27H20BrN/c1-27(2)23-9-5-3-7-19(23)20-13-12-18(16-24(20)27)29-25-10-6-4-8-21(25)22-15-17(28(30)31)11-14-26(22)29;1-27(2)23-9-5-3-7-19(23)20-13-12-18(16-24(20)27)29-25-10-6-4-8-21(25)22-15-17(28)11-14-26(22)29/h3-16,30-31H,1-2H3;3-16H,1-2H3
InChIKeyJPQXABAIYVDXRY-UHFFFAOYSA-N
XLogP12.62
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.66
LogP ≤ 512.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
CID 90219546
3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 89472048
2-carbazol-9-yl-9-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazole
CID 121274445
(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-2-yl)boronic acid
CID 67701948
2-bromo-9,9-dimethylfluorene;2-bromo-9-phenylcarbazole;9H-fluoren-3-ylboronic acid;bis(2-(9H-fluoren-3-yl)-9-phenylcarbazole)
CID 158945415
9-[7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]carbazole
CID 58676147
9-(9,9-dimethylfluoren-2-yl)carbazole;toluene
CID 145272995
3-[3-chloro-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;(9,9-dimethylfluoren-2-yl)boronic acid;3-[3-(9,9-dimethylfluoren-2-yl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 159654738
CID 158702943
CID 158702943
9-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122595589
9-(9,9-dimethylfluoren-2-yl)-3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazole;9-(9,9-dimethylfluoren-2-yl)-3-[9-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-ylcarbazol-3-yl]-6-naphthalen-2-ylcarbazole
CID 162081661
2-bromo-9,9-dimethylfluorene;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9H-fluoren-3-yl)-9-(4-phenylphenyl)carbazole
CID 157054225

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid?
The IUPAC name of 3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid (CID 158986771) is 3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid.
What is the SMILES notation for 3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid?
The canonical SMILES for 3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(B(O)O)ccc43)cc21.CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(Br)ccc43)cc21.
What is the InChIKey of 3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid?
The InChIKey is JPQXABAIYVDXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BNO2.C27H20BrN/c1-27(2)23-9-5-3-7-19(23)20-13-12-18(16-24(20)27)29-25-10-6-4-8-21(25)22-15-17(28(30)31)11-14-26(22)29;1-27(2)23-9-5-3-7-19(23)20-13-12-18(16-24(20)27)29-25-10-6-4-8-21(25)22-15-17(28)11-14-26(22)29/h3-16,30-31H,1-2H3;3-16H,1-2H3.
What are the key properties of 3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid?
3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid has a molecular weight of 841.66 g/mol, XLogP of 12.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid is sourced from PubChem (CID 158986771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).