4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole

C24H12N6S3 — CID 132539034

IUPAC4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
SMILESc1cc(-c2ccc(-c3cccc4nsnc34)c(-c3cccc4nsnc34)c2)c2nsnc2c1
InChIInChI=1S/C24H12N6S3/c1-4-14(22-19(7-1)25-31-28-22)13-10-11-15(16-5-2-8-20-23(16)29-32-26-20)18(12-13)17-6-3-9-21-24(17)30-33-27-21/h1-12H
InChIKeyBIPCQXWXAHBGRN-UHFFFAOYSA-N
MW480.60 g/mol
LogP6.70
Rot. Bonds3

About 4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole

4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole (PubChem CID 132539034) has the molecular formula C24H12N6S3 and a molecular weight of 480.60 g/mol. Its IUPAC name is 4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
PubChem CID132539034
Molecular FormulaC24H12N6S3
Molecular Weight480.60 g/mol
Exact Mass480.03
IUPAC Name4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
SMILESc1cc(-c2ccc(-c3cccc4nsnc34)c(-c3cccc4nsnc34)c2)c2nsnc2c1
InChIInChI=1S/C24H12N6S3/c1-4-14(22-19(7-1)25-31-28-22)13-10-11-15(16-5-2-8-20-23(16)29-32-26-20)18(12-13)17-6-3-9-21-24(17)30-33-27-21/h1-12H
InChIKeyBIPCQXWXAHBGRN-UHFFFAOYSA-N
XLogP6.70
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole
CID 175140946
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
4-(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole
CID 175252486
[[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile
CID 144923599
[3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite
CID 142714211
4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole
CID 139212349
4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole
CID 157221883
4-(2,1,3-benzothiadiazol-4-yl)-1H-indole-2-carboxamide
CID 167925118
2,1,3-benzothiadiazol-4-amine;methane
CID 142242922
[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methanamine
CID 170943912
4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole
CID 102109689
4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole
CID 171767935

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole (CID 132539034) is 4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole is c1cc(-c2ccc(-c3cccc4nsnc34)c(-c3cccc4nsnc34)c2)c2nsnc2c1.
What is the InChIKey of 4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole?
The InChIKey is BIPCQXWXAHBGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N6S3/c1-4-14(22-19(7-1)25-31-28-22)13-10-11-15(16-5-2-8-20-23(16)29-32-26-20)18(12-13)17-6-3-9-21-24(17)30-33-27-21/h1-12H.
What are the key properties of 4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole?
4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole has a molecular weight of 480.60 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 132539034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).