26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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

C63H42BN5OSi — CID 165381676

About 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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

26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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 165381676) has the molecular formula C63H42BN5OSi and a molecular weight of 923.96 g/mol. Its IUPAC name is 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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: 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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: 165381676
• Molecular Formula: C63H42BN5OSi
• Molecular Weight: 923.96 g/mol
• Exact Mass: 923.33
• IUPAC Name: 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Oc5c4cc4c6c5N(c5ccccc5)c5ccccc5B6c5ccccc5[Si]4(c4ccccc4)c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C63H42BN5OSi/c1-6-22-43(23-7-1)61-65-62(44-24-8-2-9-25-44)67-63(66-61)45-38-40-47(41-39-45)68-53-35-19-20-36-55(53)70-60-54(68)42-57-58-59(60)69(46-26-10-3-11-27-46)52-34-18-16-32-50(52)64(58)51-33-17-21-37-56(51)71(57,48-28-12-4-13-29-48)49-30-14-5-15-31-49/h1-42H
• InChIKey: MRWMCQKZEFXQII-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.96
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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 165381676) is 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Oc5c4cc4c6c5N(c5ccccc5)c5ccccc5B6c5ccccc5[Si]4(c4ccccc4)c4ccccc4)cc3)n2)cc1.

What is the InChIKey of 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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 MRWMCQKZEFXQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42BN5OSi/c1-6-22-43(23-7-1)61-65-62(44-24-8-2-9-25-44)67-63(66-61)45-38-40-47(41-39-45)68-53-35-19-20-36-55(53)70-60-54(68)42-57-58-59(60)69(46-26-10-3-11-27-46)52-34-18-16-32-50(52)64(58)51-33-17-21-37-56(51)71(57,48-28-12-4-13-29-48)49-30-14-5-15-31-49/h1-42H.

What are the key properties of 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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?

26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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 923.96 g/mol, XLogP of 10.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,2,16-triphenyl-19-oxa-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 165381676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).