3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine

C51H29N3O4S — CID 164813118

About 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine

3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine (PubChem CID 164813118) has the molecular formula C51H29N3O4S and a molecular weight of 779.88 g/mol. Its IUPAC name is 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine.

Molecular Properties

• Compound Name: 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine
• PubChem CID: 164813118
• Molecular Formula: C51H29N3O4S
• Molecular Weight: 779.88 g/mol
• Exact Mass: 779.19
• IUPAC Name: 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine
• SMILES: c1ccc2oc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c(c3)sc3cc(N(c5ccc6c(c5)oc5ccccc56)c5cc6ccccc6o5)cnc34)cc2c1
• InChI: InChI=1S/C51H29N3O4S/c1-5-13-41-30(9-1)23-49(57-41)53(32-17-20-38-36-11-3-7-15-43(36)55-45(38)25-32)34-19-22-40-47(27-34)59-48-28-35(29-52-51(40)48)54(50-24-31-10-2-6-14-42(31)58-50)33-18-21-39-37-12-4-8-16-44(37)56-46(39)26-33/h1-29H
• InChIKey: YQEZIFDPUIXMPU-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 71.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.88
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine?

The IUPAC name of 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine (CID 164813118) is 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine.

What is the SMILES notation for 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine?

The canonical SMILES for 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine is c1ccc2oc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c(c3)sc3cc(N(c5ccc6c(c5)oc5ccccc56)c5cc6ccccc6o5)cnc34)cc2c1.

What is the InChIKey of 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine?

The InChIKey is YQEZIFDPUIXMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O4S/c1-5-13-41-30(9-1)23-49(57-41)53(32-17-20-38-36-11-3-7-15-43(36)55-45(38)25-32)34-19-22-40-47(27-34)59-48-28-35(29-52-51(40)48)54(50-24-31-10-2-6-14-42(31)58-50)33-18-21-39-37-12-4-8-16-44(37)56-46(39)26-33/h1-29H.

What are the key properties of 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine?

3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine has a molecular weight of 779.88 g/mol, XLogP of 15.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine is sourced from PubChem (CID 164813118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).