9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene

C36H24BNSSi — CID 162700949

About 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene

9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene (PubChem CID 162700949) has the molecular formula C36H24BNSSi and a molecular weight of 541.56 g/mol. Its IUPAC name is 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene.

Molecular Properties

• Compound Name: 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
• PubChem CID: 162700949
• Molecular Formula: C36H24BNSSi
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.15
• IUPAC Name: 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
• SMILES: c1ccc([Si]2(c3ccccc3)c3ccccc3N3c4cccc5c4B(c4ccccc4S5)c4cccc2c43)cc1
• InChI: InChI=1S/C36H24BNSSi/c1-3-13-25(14-4-1)40(26-15-5-2-6-16-26)33-23-10-8-19-29(33)38-30-20-12-22-32-35(30)37(27-17-7-9-21-31(27)39-32)28-18-11-24-34(40)36(28)38/h1-24H
• InChIKey: PZJJAFISPHDXQD-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene?

The IUPAC name of 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene (CID 162700949) is 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene.

What is the SMILES notation for 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene?

The canonical SMILES for 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene is c1ccc([Si]2(c3ccccc3)c3ccccc3N3c4cccc5c4B(c4ccccc4S5)c4cccc2c43)cc1.

What is the InChIKey of 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene?

The InChIKey is PZJJAFISPHDXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BNSSi/c1-3-13-25(14-4-1)40(26-15-5-2-6-16-26)33-23-10-8-19-29(33)38-30-20-12-22-32-35(30)37(27-17-7-9-21-31(27)39-32)28-18-11-24-34(40)36(28)38/h1-24H.

What are the key properties of 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene?

9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene has a molecular weight of 541.56 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-diphenyl-22-thia-2-aza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene is sourced from PubChem (CID 162700949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).