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

C63H37N3O2S — CID 164813406

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

2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine (PubChem CID 164813406) has the molecular formula C63H37N3O2S and a molecular weight of 900.08 g/mol. Its IUPAC name is 2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine
• PubChem CID: 164813406
• Molecular Formula: C63H37N3O2S
• Molecular Weight: 900.08 g/mol
• Exact Mass: 899.26
• IUPAC Name: 2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine
• SMILES: c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5c(c4)sc4nc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)oc6ccccc67)ccc45)ccc3cc2c1
• InChI: InChI=1S/C63H37N3O2S/c1-3-11-40-31-44-33-46(19-17-42(44)29-38(40)9-1)65(48-21-24-53-51-13-5-7-15-57(51)67-59(53)35-48)50-23-26-55-56-27-28-62(64-63(56)69-61(55)37-50)66(49-22-25-54-52-14-6-8-16-58(52)68-60(54)36-49)47-20-18-43-30-39-10-2-4-12-41(39)32-45(43)34-47/h1-37H
• InChIKey: MMZOFKHUERFUTF-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 45.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.08
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine (CID 164813406) is 2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine.

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

The canonical SMILES for 2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine is c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5c(c4)sc4nc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)oc6ccccc67)ccc45)ccc3cc2c1.

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

The InChIKey is MMZOFKHUERFUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N3O2S/c1-3-11-40-31-44-33-46(19-17-42(44)29-38(40)9-1)65(48-21-24-53-51-13-5-7-15-57(51)67-59(53)35-48)50-23-26-55-56-27-28-62(64-63(56)69-61(55)37-50)66(49-22-25-54-52-14-6-8-16-58(52)68-60(54)36-49)47-20-18-43-30-39-10-2-4-12-41(39)32-45(43)34-47/h1-37H.

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

2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine has a molecular weight of 900.08 g/mol, XLogP of 18.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine is sourced from PubChem (CID 164813406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).