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

C36H28N2S — CID 58610765

IUPAC4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nsnc34)cc21
InChIInChI=1S/C36H28N2S/c1-35(2)29-11-7-5-9-25(29)27-15-13-21(19-31(27)35)23-17-18-24(34-33(23)37-39-38-34)22-14-16-28-26-10-6-8-12-30(26)36(3,4)32(28)20-22/h5-20H,1-4H3
InChIKeyHFBAGLZSYJTYSV-UHFFFAOYSA-N
MW520.70 g/mol
LogP9.64
Rot. Bonds2

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

4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole (PubChem CID 58610765) has the molecular formula C36H28N2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
PubChem CID58610765
Molecular FormulaC36H28N2S
Molecular Weight520.70 g/mol
Exact Mass520.20
IUPAC Name4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nsnc34)cc21
InChIInChI=1S/C36H28N2S/c1-35(2)29-11-7-5-9-25(29)27-15-13-21(19-31(27)35)23-17-18-24(34-33(23)37-39-38-34)22-14-16-28-26-10-6-8-12-30(26)36(3,4)32(28)20-22/h5-20H,1-4H3
InChIKeyHFBAGLZSYJTYSV-UHFFFAOYSA-N
XLogP9.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole (CID 58610765) is 4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is HFBAGLZSYJTYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2S/c1-35(2)29-11-7-5-9-25(29)27-15-13-21(19-31(27)35)23-17-18-24(34-33(23)37-39-38-34)22-14-16-28-26-10-6-8-12-30(26)36(3,4)32(28)20-22/h5-20H,1-4H3.
What are the key properties of 4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 520.70 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 58610765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).