4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole

C48H32N2S5 — CID 58281853

IUPAC4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1cc(-c2ccccc2)c(-c2cc(-c3ccccc3)c(-c3ccc(-c4sc(-c5sc(C)cc5-c5ccccc5)cc4-c4ccccc4)c4nsnc34)s2)s1
InChIInChI=1S/C48H32N2S5/c1-29-25-37(31-15-7-3-8-16-31)47(51-29)41-27-39(33-19-11-5-12-20-33)45(53-41)35-23-24-36(44-43(35)49-55-50-44)46-40(34-21-13-6-14-22-34)28-42(54-46)48-38(26-30(2)52-48)32-17-9-4-10-18-32/h3-28H,1-2H3
InChIKeyBVEZIVMXIFOULI-UHFFFAOYSA-N
MW797.13 g/mol
LogP15.89
Rot. Bonds8

About 4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 58281853) has the molecular formula C48H32N2S5 and a molecular weight of 797.13 g/mol. Its IUPAC name is 4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID58281853
Molecular FormulaC48H32N2S5
Molecular Weight797.13 g/mol
Exact Mass796.12
IUPAC Name4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1cc(-c2ccccc2)c(-c2cc(-c3ccccc3)c(-c3ccc(-c4sc(-c5sc(C)cc5-c5ccccc5)cc4-c4ccccc4)c4nsnc34)s2)s1
InChIInChI=1S/C48H32N2S5/c1-29-25-37(31-15-7-3-8-16-31)47(51-29)41-27-39(33-19-11-5-12-20-33)45(53-41)35-23-24-36(44-43(35)49-55-50-44)46-40(34-21-13-6-14-22-34)28-42(54-46)48-38(26-30(2)52-48)32-17-9-4-10-18-32/h3-28H,1-2H3
InChIKeyBVEZIVMXIFOULI-UHFFFAOYSA-N
XLogP15.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.13
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole (CID 58281853) is 4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole is Cc1cc(-c2ccccc2)c(-c2cc(-c3ccccc3)c(-c3ccc(-c4sc(-c5sc(C)cc5-c5ccccc5)cc4-c4ccccc4)c4nsnc34)s2)s1.
What is the InChIKey of 4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is BVEZIVMXIFOULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S5/c1-29-25-37(31-15-7-3-8-16-31)47(51-29)41-27-39(33-19-11-5-12-20-33)45(53-41)35-23-24-36(44-43(35)49-55-50-44)46-40(34-21-13-6-14-22-34)28-42(54-46)48-38(26-30(2)52-48)32-17-9-4-10-18-32/h3-28H,1-2H3.
What are the key properties of 4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 797.13 g/mol, XLogP of 15.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 58281853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).