4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile

C34H18N6S — CID 118397775

About 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile

4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile (PubChem CID 118397775) has the molecular formula C34H18N6S and a molecular weight of 542.63 g/mol. Its IUPAC name is 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile
• PubChem CID: 118397775
• Molecular Formula: C34H18N6S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.13
• IUPAC Name: 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile
• SMILES: N#Cc1cc(-c2cccc(-c3ccc4c(c3)sc3cc(-c5cccc(-c6ccnc(C#N)c6)n5)ccc34)n2)ccn1
• InChI: InChI=1S/C34H18N6S/c35-19-25-15-23(11-13-37-25)31-5-1-3-29(39-31)21-7-9-27-28-10-8-22(18-34(28)41-33(27)17-21)30-4-2-6-32(40-30)24-12-14-38-26(16-24)20-36/h1-18H
• InChIKey: BQRCGRKOAVJHKI-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 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile?

The IUPAC name of 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile (CID 118397775) is 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile is N#Cc1cc(-c2cccc(-c3ccc4c(c3)sc3cc(-c5cccc(-c6ccnc(C#N)c6)n5)ccc34)n2)ccn1.

What is the InChIKey of 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile?

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

What are the key properties of 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile?

4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-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 4-[6-[7-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]dibenzothiophen-3-yl]-2-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 118397775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).