5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile

C34H18N6S — CID 118397758

About 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile

5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 118397758) has the molecular formula C34H18N6S and a molecular weight of 542.63 g/mol. Its IUPAC name is 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
• PubChem CID: 118397758
• Molecular Formula: C34H18N6S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.13
• IUPAC Name: 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(-c2cccc(-c3ccc4sc5ccc(-c6cccc(-c7cncc(C#N)c7)n6)cc5c4c3)n2)c1
• InChI: InChI=1S/C34H18N6S/c35-15-21-11-25(19-37-17-21)31-5-1-3-29(39-31)23-7-9-33-27(13-23)28-14-24(8-10-34(28)41-33)30-4-2-6-32(40-30)26-12-22(16-36)18-38-20-26/h1-14,17-20H
• InChIKey: JVQXPWGIZUAJAY-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 99.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile (CID 118397758) is 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile is N#Cc1cncc(-c2cccc(-c3ccc4sc5ccc(-c6cccc(-c7cncc(C#N)c7)n6)cc5c4c3)n2)c1.

What is the InChIKey of 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?

The InChIKey is JVQXPWGIZUAJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N6S/c35-15-21-11-25(19-37-17-21)31-5-1-3-29(39-31)23-7-9-33-27(13-23)28-14-24(8-10-34(28)41-33)30-4-2-6-32(40-30)26-12-22(16-36)18-38-20-26/h1-14,17-20H.

What are the key properties of 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?

5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 542.63 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118397758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).