5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole

C46H36N2S — CID 58610764

IUPAC5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole
SMILESCc1cc(-c2ccc(-c3ccccc3)cc2)ccc1-c1c(C)c(C)c(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2C)c2nsnc12
InChIInChI=1S/C46H36N2S/c1-29-27-39(37-19-15-35(16-20-37)33-11-7-5-8-12-33)23-25-41(29)43-31(3)32(4)44(46-45(43)47-49-48-46)42-26-24-40(28-30(42)2)38-21-17-36(18-22-38)34-13-9-6-10-14-34/h5-28H,1-4H3
InChIKeyHGDQRQKMYSFFQN-UHFFFAOYSA-N
MW648.88 g/mol
LogP12.93
Rot. Bonds6

About 5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole

5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole (PubChem CID 58610764) has the molecular formula C46H36N2S and a molecular weight of 648.88 g/mol. Its IUPAC name is 5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole
PubChem CID58610764
Molecular FormulaC46H36N2S
Molecular Weight648.88 g/mol
Exact Mass648.26
IUPAC Name5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole
SMILESCc1cc(-c2ccc(-c3ccccc3)cc2)ccc1-c1c(C)c(C)c(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2C)c2nsnc12
InChIInChI=1S/C46H36N2S/c1-29-27-39(37-19-15-35(16-20-37)33-11-7-5-8-12-33)23-25-41(29)43-31(3)32(4)44(46-45(43)47-49-48-46)42-26-24-40(28-30(42)2)38-21-17-36(18-22-38)34-13-9-6-10-14-34/h5-28H,1-4H3
InChIKeyHGDQRQKMYSFFQN-UHFFFAOYSA-N
XLogP12.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.88
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole (CID 58610764) is 5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole is Cc1cc(-c2ccc(-c3ccccc3)cc2)ccc1-c1c(C)c(C)c(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2C)c2nsnc12.
What is the InChIKey of 5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole?
The InChIKey is HGDQRQKMYSFFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2S/c1-29-27-39(37-19-15-35(16-20-37)33-11-7-5-8-12-33)23-25-41(29)43-31(3)32(4)44(46-45(43)47-49-48-46)42-26-24-40(28-30(42)2)38-21-17-36(18-22-38)34-13-9-6-10-14-34/h5-28H,1-4H3.
What are the key properties of 5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole?
5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole has a molecular weight of 648.88 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 58610764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).