4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile

C45H23N3S2 — CID 146354619

About 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile

4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile (PubChem CID 146354619) has the molecular formula C45H23N3S2 and a molecular weight of 669.83 g/mol. Its IUPAC name is 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile
• PubChem CID: 146354619
• Molecular Formula: C45H23N3S2
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.13
• IUPAC Name: 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)c(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3ccc4sc5cc(C#N)ccc5c4c3)c2)c(-c2ccccc2)c1
• InChI: InChI=1S/C45H23N3S2/c46-24-27-10-13-37-40-23-31(12-15-43(40)50-44(37)18-27)33-19-32(30-11-14-42-39(22-30)36-8-4-5-9-41(36)49-42)20-34(21-33)45-35(26-48)16-28(25-47)17-38(45)29-6-2-1-3-7-29/h1-23H
• InChIKey: OLRZKPRSLJBJJP-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 71.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile?

The IUPAC name of 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile (CID 146354619) is 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile is N#Cc1cc(C#N)c(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3ccc4sc5cc(C#N)ccc5c4c3)c2)c(-c2ccccc2)c1.

What is the InChIKey of 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile?

The InChIKey is OLRZKPRSLJBJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N3S2/c46-24-27-10-13-37-40-23-31(12-15-43(40)50-44(37)18-27)33-19-32(30-11-14-42-39(22-30)36-8-4-5-9-41(36)49-42)20-34(21-33)45-35(26-48)16-28(25-47)17-38(45)29-6-2-1-3-7-29/h1-23H.

What are the key properties of 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile?

4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 669.83 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 146354619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).