(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile

C28H21N3SSeSi — CID 140963320

About (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile (PubChem CID 140963320) has the molecular formula C28H21N3SSeSi and a molecular weight of 538.61 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile
• PubChem CID: 140963320
• Molecular Formula: C28H21N3SSeSi
• Molecular Weight: 538.61 g/mol
• Exact Mass: 539.04
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile
• SMILES: C[Si]1(C)c2ccccc2N(c2ccc(/C=C(\C#N)c3nc4ccccc4s3)[se]2)c2ccccc21
• InChI: InChI=1S/C28H21N3SSeSi/c1-34(2)25-13-7-4-10-22(25)31(23-11-5-8-14-26(23)34)27-16-15-20(33-27)17-19(18-29)28-30-21-9-3-6-12-24(21)32-28/h3-17H,1-2H3/b19-17+
• InChIKey: ACGWQUCGUKIVMC-HTXNQAPBSA-N
• XLogP: 6.02
• TPSA: 39.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile (CID 140963320) is (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile is C[Si]1(C)c2ccccc2N(c2ccc(/C=C(\C#N)c3nc4ccccc4s3)[se]2)c2ccccc21.

What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile?

The InChIKey is ACGWQUCGUKIVMC-HTXNQAPBSA-N. The full InChI is InChI=1S/C28H21N3SSeSi/c1-34(2)25-13-7-4-10-22(25)31(23-11-5-8-14-26(23)34)27-16-15-20(33-27)17-19(18-29)28-30-21-9-3-6-12-24(21)32-28/h3-17H,1-2H3/b19-17+.

What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile?

(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile has a molecular weight of 538.61 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 140963320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).