5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile

C36H20N4S — CID 140769085

About 5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile

5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 140769085) has the molecular formula C36H20N4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile
• PubChem CID: 140769085
• Molecular Formula: C36H20N4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.14
• IUPAC Name: 5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1cncc(-c2cccc(-c3ccc4sc5ccc(-c6cccc(-c7cncc(C#N)c7)c6)cc5c4c3)c2)c1
• InChI: InChI=1S/C36H20N4S/c1-38-32-15-31(21-40-22-32)27-7-3-5-25(14-27)29-9-11-36-34(17-29)33-16-28(8-10-35(33)41-36)24-4-2-6-26(13-24)30-12-23(18-37)19-39-20-30/h2-17,19-22H
• InChIKey: YDYZPMPZUGFZRW-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 53.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile (CID 140769085) is 5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile is [C-]#[N+]c1cncc(-c2cccc(-c3ccc4sc5ccc(-c6cccc(-c7cncc(C#N)c7)c6)cc5c4c3)c2)c1.

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

The InChIKey is YDYZPMPZUGFZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4S/c1-38-32-15-31(21-40-22-32)27-7-3-5-25(14-27)29-9-11-36-34(17-29)33-16-28(8-10-35(33)41-36)24-4-2-6-26(13-24)30-12-23(18-37)19-39-20-30/h2-17,19-22H.

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

5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 540.65 g/mol, XLogP of 9.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[8-[3-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 140769085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).