(E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile

C29H23N3SSe2Si — CID 140963349

About (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile

(E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile (PubChem CID 140963349) has the molecular formula C29H23N3SSe2Si and a molecular weight of 631.60 g/mol. Its IUPAC name is (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile
• PubChem CID: 140963349
• Molecular Formula: C29H23N3SSe2Si
• Molecular Weight: 631.60 g/mol
• Exact Mass: 632.97
• IUPAC Name: (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile
• SMILES: C[Si](C)(C)c1ccc2nc(/C(C#N)=C/c3ccc(N4c5ccccc5[Se]c5ccccc54)[se]3)sc2c1
• InChI: InChI=1S/C29H23N3SSe2Si/c1-36(2,3)21-13-14-22-25(17-21)33-29(31-22)19(18-30)16-20-12-15-28(34-20)32-23-8-4-6-10-26(23)35-27-11-7-5-9-24(27)32/h4-17H,1-3H3/b19-16+
• InChIKey: FEYKQHCIHAIWGX-KNTRCKAVSA-N
• XLogP: 5.40
• TPSA: 39.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.60
LogP ≤ 5	5.40
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)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile (CID 140963349) is (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile is C[Si](C)(C)c1ccc2nc(/C(C#N)=C/c3ccc(N4c5ccccc5[Se]c5ccccc54)[se]3)sc2c1.

What is the InChIKey of (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile?

The InChIKey is FEYKQHCIHAIWGX-KNTRCKAVSA-N. The full InChI is InChI=1S/C29H23N3SSe2Si/c1-36(2,3)21-13-14-22-25(17-21)33-29(31-22)19(18-30)16-20-12-15-28(34-20)32-23-8-4-6-10-26(23)35-27-11-7-5-9-24(27)32/h4-17H,1-3H3/b19-16+.

What are the key properties of (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile?

(E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile has a molecular weight of 631.60 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 140963349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).