4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole

C21H15BrN2S — CID 129037947

IUPAC4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(Br)c4nsnc34)cc21
InChIInChI=1S/C21H15BrN2S/c1-21(2)16-6-4-3-5-14(16)15-8-7-12(11-17(15)21)13-9-10-18(22)20-19(13)23-25-24-20/h3-11H,1-2H3
InChIKeyWGPFKJRBOANWCK-UHFFFAOYSA-N
MW407.34 g/mol
LogP6.43
Rot. Bonds1

About 4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole

4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole (PubChem CID 129037947) has the molecular formula C21H15BrN2S and a molecular weight of 407.34 g/mol. Its IUPAC name is 4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
PubChem CID129037947
Molecular FormulaC21H15BrN2S
Molecular Weight407.34 g/mol
Exact Mass406.01
IUPAC Name4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(Br)c4nsnc34)cc21
InChIInChI=1S/C21H15BrN2S/c1-21(2)16-6-4-3-5-14(16)15-8-7-12(11-17(15)21)13-9-10-18(22)20-19(13)23-25-24-20/h3-11H,1-2H3
InChIKeyWGPFKJRBOANWCK-UHFFFAOYSA-N
XLogP6.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.34
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 20593658
17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 139352077
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole
CID 170540541
9,9-dimethyl-2-(2-methylphenyl)fluorene
CID 58389997
CID 143619792
CID 143619792
2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium
CID 129260629
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole (CID 129037947) is 4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole is CC1(C)c2ccccc2-c2ccc(-c3ccc(Br)c4nsnc34)cc21.
What is the InChIKey of 4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is WGPFKJRBOANWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2S/c1-21(2)16-6-4-3-5-14(16)15-8-7-12(11-17(15)21)13-9-10-18(22)20-19(13)23-25-24-20/h3-11H,1-2H3.
What are the key properties of 4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 407.34 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 129037947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).