4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline

C42H30BrN3S5 — CID 139438696

About 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline

4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline (PubChem CID 139438696) has the molecular formula C42H30BrN3S5 and a molecular weight of 816.96 g/mol. Its IUPAC name is 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline
• PubChem CID: 139438696
• Molecular Formula: C42H30BrN3S5
• Molecular Weight: 816.96 g/mol
• Exact Mass: 815.02
• IUPAC Name: 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline
• SMILES: Cc1cc(-c2ccc(-c3cc(C)c(-c4ccc(Br)s4)s3)c3nsnc23)sc1C1=CCC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)S1
• InChI: InChI=1S/C42H30BrN3S5/c1-25-23-36(31-17-18-32(40-39(31)44-51-45-40)37-24-26(2)42(50-37)35-21-22-38(43)48-35)49-41(25)34-20-19-33(47-34)27-13-15-30(16-14-27)46(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,20-24,33H,19H2,1-2H3
• InChIKey: HIGSTZTUTGKGIP-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 29.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline (CID 139438696) is 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline is Cc1cc(-c2ccc(-c3cc(C)c(-c4ccc(Br)s4)s3)c3nsnc23)sc1C1=CCC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)S1.

What is the InChIKey of 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline?

The InChIKey is HIGSTZTUTGKGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30BrN3S5/c1-25-23-36(31-17-18-32(40-39(31)44-51-45-40)37-24-26(2)42(50-37)35-21-22-38(43)48-35)49-41(25)34-20-19-33(47-34)27-13-15-30(16-14-27)46(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,20-24,33H,19H2,1-2H3.

What are the key properties of 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline?

4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 816.96 g/mol, XLogP of 14.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[4-[5-(5-bromothiophen-2-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]-2,3-dihydrothiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 139438696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).