5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile

C36H21N3S — CID 146543874

About 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile

5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile (PubChem CID 146543874) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
• PubChem CID: 146543874
• Molecular Formula: C36H21N3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.15
• IUPAC Name: 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)c2)cn1
• InChI: InChI=1S/C36H21N3S/c37-21-27-16-15-26(22-38-27)24-8-5-7-23(19-24)25-9-6-10-28(20-25)39-32-13-3-1-12-31(32)35-33(39)18-17-30-29-11-2-4-14-34(29)40-36(30)35/h1-20,22H
• InChIKey: XOGZSCUKDPDYBK-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 41.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile (CID 146543874) is 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile is N#Cc1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)c2)cn1.

What is the InChIKey of 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

The InChIKey is XOGZSCUKDPDYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c37-21-27-16-15-26(22-38-27)24-8-5-7-23(19-24)25-9-6-10-28(20-25)39-32-13-3-1-12-31(32)35-33(39)18-17-30-29-11-2-4-14-34(29)40-36(30)35/h1-20,22H.

What are the key properties of 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile has a molecular weight of 527.65 g/mol, XLogP of 9.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 146543874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).