4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole

C31H17Br2N5O2S3 — CID 102340727

IUPAC4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole
SMILESCc1ccc(S(=O)(=O)n2c3ccc(-c4ccc(Br)c5nsnc45)cc3c3cc(-c4ccc(Br)c5nsnc45)ccc32)cc1
InChIInChI=1S/C31H17Br2N5O2S3/c1-16-2-6-19(7-3-16)43(39,40)38-26-12-4-17(20-8-10-24(32)30-28(20)34-41-36-30)14-22(26)23-15-18(5-13-27(23)38)21-9-11-25(33)31-29(21)35-42-37-31/h2-15H,1H3
InChIKeyWPSJCPCOOCTHLU-UHFFFAOYSA-N
MW747.52 g/mol
LogP9.21
Rot. Bonds4

About 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole

4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole (PubChem CID 102340727) has the molecular formula C31H17Br2N5O2S3 and a molecular weight of 747.52 g/mol. Its IUPAC name is 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole
PubChem CID102340727
Molecular FormulaC31H17Br2N5O2S3
Molecular Weight747.52 g/mol
Exact Mass744.89
IUPAC Name4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole
SMILESCc1ccc(S(=O)(=O)n2c3ccc(-c4ccc(Br)c5nsnc45)cc3c3cc(-c4ccc(Br)c5nsnc45)ccc32)cc1
InChIInChI=1S/C31H17Br2N5O2S3/c1-16-2-6-19(7-3-16)43(39,40)38-26-12-4-17(20-8-10-24(32)30-28(20)34-41-36-30)14-22(26)23-15-18(5-13-27(23)38)21-9-11-25(33)31-29(21)35-42-37-31/h2-15H,1H3
InChIKeyWPSJCPCOOCTHLU-UHFFFAOYSA-N
XLogP9.21
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.52
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
5-bromo-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 156524125
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134
5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
CID 166512382
1,2,4-trimethyl-9-(4-methylphenyl)sulfonyl-6-(2,4,6-trimethylphenyl)carbazole
CID 177459365
3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
CID 132547779
3-bromo-9-(4-methylphenyl)sulfonyl-6-(9-phenylfluoren-9-yl)carbazole
CID 177279524
5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine
CID 170960246
4-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazole
CID 68743668
5-bromo-1-(4-methylphenyl)sulfonylindazole
CID 58137189
2-bromo-6-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
CID 58557085

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole (CID 102340727) is 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole is Cc1ccc(S(=O)(=O)n2c3ccc(-c4ccc(Br)c5nsnc45)cc3c3cc(-c4ccc(Br)c5nsnc45)ccc32)cc1.
What is the InChIKey of 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole?
The InChIKey is WPSJCPCOOCTHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17Br2N5O2S3/c1-16-2-6-19(7-3-16)43(39,40)38-26-12-4-17(20-8-10-24(32)30-28(20)34-41-36-30)14-22(26)23-15-18(5-13-27(23)38)21-9-11-25(33)31-29(21)35-42-37-31/h2-15H,1H3.
What are the key properties of 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole?
4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole has a molecular weight of 747.52 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 102340727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).