2,2,26-triphenyl-16-pyridin-4-yl-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

C47H32BN3SSi — CID 165381755

About 2,2,26-triphenyl-16-pyridin-4-yl-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

2,2,26-triphenyl-16-pyridin-4-yl-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 165381755) has the molecular formula C47H32BN3SSi and a molecular weight of 709.76 g/mol. Its IUPAC name is 2,2,26-triphenyl-16-pyridin-4-yl-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: 2,2,26-triphenyl-16-pyridin-4-yl-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: 165381755
• Molecular Formula: C47H32BN3SSi
• Molecular Weight: 709.76 g/mol
• Exact Mass: 709.22
• IUPAC Name: 2,2,26-triphenyl-16-pyridin-4-yl-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(c3ccncc3)c3ccccc3B4c3ccccc3[Si]2(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C47H32BN3SSi/c1-4-16-33(17-5-1)50-40-25-13-14-26-42(40)52-47-41(50)32-44-45-46(47)51(34-28-30-49-31-29-34)39-24-12-10-22-37(39)48(45)38-23-11-15-27-43(38)53(44,35-18-6-2-7-19-35)36-20-8-3-9-21-36/h1-32H
• InChIKey: POPGPJWVCIPKOZ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 19.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.76
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,26-triphenyl-16-pyridin-4-yl-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 2,2,26-triphenyl-16-pyridin-4-yl-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 165381755) is 2,2,26-triphenyl-16-pyridin-4-yl-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 2,2,26-triphenyl-16-pyridin-4-yl-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 2,2,26-triphenyl-16-pyridin-4-yl-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(c3ccncc3)c3ccccc3B4c3ccccc3[Si]2(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2,26-triphenyl-16-pyridin-4-yl-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 POPGPJWVCIPKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32BN3SSi/c1-4-16-33(17-5-1)50-40-25-13-14-26-42(40)52-47-41(50)32-44-45-46(47)51(34-28-30-49-31-29-34)39-24-12-10-22-37(39)48(45)38-23-11-15-27-43(38)53(44,35-18-6-2-7-19-35)36-20-8-3-9-21-36/h1-32H.

What are the key properties of 2,2,26-triphenyl-16-pyridin-4-yl-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?

2,2,26-triphenyl-16-pyridin-4-yl-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 709.76 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,26-triphenyl-16-pyridin-4-yl-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 165381755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).