2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene

C48H33BN2SSi — CID 165381655

About 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene

2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene (PubChem CID 165381655) has the molecular formula C48H33BN2SSi and a molecular weight of 708.77 g/mol. Its IUPAC name is 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene.

Molecular Properties

• Compound Name: 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
• PubChem CID: 165381655
• Molecular Formula: C48H33BN2SSi
• Molecular Weight: 708.77 g/mol
• Exact Mass: 708.22
• IUPAC Name: 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
• SMILES: c1ccc(N2c3ccccc3Sc3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3[Si]2(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C48H33BN2SSi/c1-5-19-34(20-6-1)50-41-30-16-17-31-43(41)52-48-42(50)33-45-46-47(48)51(35-21-7-2-8-22-35)40-29-15-13-27-38(40)49(46)39-28-14-18-32-44(39)53(45,36-23-9-3-10-24-36)37-25-11-4-12-26-37/h1-33H
• InChIKey: PQTZFSPPQVSYDS-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.77
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

The IUPAC name of 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene (CID 165381655) is 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene.

What is the SMILES notation for 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

The canonical SMILES for 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene is c1ccc(N2c3ccccc3Sc3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3[Si]2(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

The InChIKey is PQTZFSPPQVSYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BN2SSi/c1-5-19-34(20-6-1)50-41-30-16-17-31-43(41)52-48-42(50)33-45-46-47(48)51(35-21-7-2-8-22-35)40-29-15-13-27-38(40)49(46)39-28-14-18-32-44(39)53(45,36-23-9-3-10-24-36)37-25-11-4-12-26-37/h1-33H.

What are the key properties of 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene has a molecular weight of 708.77 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,16,26-tetraphenyl-19-thia-16,26-diaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene is sourced from PubChem (CID 165381655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).