4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C45H34N2O2S3 — CID 155002500

About 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 155002500) has the molecular formula C45H34N2O2S3 and a molecular weight of 730.98 g/mol. Its IUPAC name is 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 155002500
• Molecular Formula: C45H34N2O2S3
• Molecular Weight: 730.98 g/mol
• Exact Mass: 730.18
• IUPAC Name: 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: COc1ccc2c(c1)C(C)c1cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(C)(C)c6cc(OC)ccc6-7)s5)c5nsnc45)s3)ccc1-2
• InChI: InChI=1S/C45H34N2O2S3/c1-24-35-20-25(6-10-29(35)30-12-8-27(48-4)22-36(24)30)39-16-18-41(50-39)33-14-15-34(44-43(33)46-52-47-44)42-19-17-40(51-42)26-7-11-31-32-13-9-28(49-5)23-38(32)45(2,3)37(31)21-26/h6-24H,1-5H3
• InChIKey: QJFOJPQEZYVQGZ-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 44.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.98
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 155002500) is 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is COc1ccc2c(c1)C(C)c1cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(C)(C)c6cc(OC)ccc6-7)s5)c5nsnc45)s3)ccc1-2.

What is the InChIKey of 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is QJFOJPQEZYVQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O2S3/c1-24-35-20-25(6-10-29(35)30-12-8-27(48-4)22-36(24)30)39-16-18-41(50-39)33-14-15-34(44-43(33)46-52-47-44)42-19-17-40(51-42)26-7-11-31-32-13-9-28(49-5)23-38(32)45(2,3)37(31)21-26/h6-24H,1-5H3.

What are the key properties of 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 730.98 g/mol, XLogP of 12.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 155002500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).