7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole

C23H20N2S — CID 20593658

IUPAC7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
SMILESCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(C)c4nsnc34)ccc1-2
InChIInChI=1S/C23H20N2S/c1-13-5-8-17-18-10-7-15(12-20(18)23(3,4)19(17)11-13)16-9-6-14(2)21-22(16)25-26-24-21/h5-12H,1-4H3
InChIKeyJCZRDYLABWHAKR-UHFFFAOYSA-N
MW356.49 g/mol
LogP6.28
Rot. Bonds1

About 7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole

7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole (PubChem CID 20593658) has the molecular formula C23H20N2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
PubChem CID20593658
Molecular FormulaC23H20N2S
Molecular Weight356.49 g/mol
Exact Mass356.13
IUPAC Name7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
SMILESCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(C)c4nsnc34)ccc1-2
InChIInChI=1S/C23H20N2S/c1-13-5-8-17-18-10-7-15(12-20(18)23(3,4)19(17)11-13)16-9-6-14(2)21-22(16)25-26-24-21/h5-12H,1-4H3
InChIKeyJCZRDYLABWHAKR-UHFFFAOYSA-N
XLogP6.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 129037947
4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 90352299
7-methyl-4-(7-methyl-9H-carbazol-2-yl)-2,1,3-benzothiadiazole
CID 122519712
2,7,9,9-tetramethylfluorene
CID 22951928
5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium
CID 159061364
2-(7,9,9-trimethylfluoren-2-yl)-5-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]thiophene
CID 59167067
2,9,9-trimethyl-7-[3-(7,9,9-trimethylfluoren-2-yl)phenyl]fluorene
CID 58943521
ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene
CID 90801139
4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
CID 159485751
2,3,4-trimethyl-5-(7,9,9-trimethylfluoren-2-yl)thiophene
CID 58880749
2-(7,9,9-trimethylfluoren-2-yl)pyridine
CID 140941467
4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 167359455

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole (CID 20593658) is 7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole is Cc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(C)c4nsnc34)ccc1-2.
What is the InChIKey of 7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is JCZRDYLABWHAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2S/c1-13-5-8-17-18-10-7-15(12-20(18)23(3,4)19(17)11-13)16-9-6-14(2)21-22(16)25-26-24-21/h5-12H,1-4H3.
What are the key properties of 7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 356.49 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 20593658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).