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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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

C167H118B3N11O3Si3 — CID 167611441

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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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 167611441) has the molecular formula C167H118B3N11O3Si3 and a molecular weight of 2443.55 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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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: 167611441
• Molecular Formula: C167H118B3N11O3Si3
• Molecular Weight: 2443.55 g/mol
• Exact Mass: 2441.90
• 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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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: C.C.N#Cc1ccc(N2c3ccccc3Oc3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3[Si]2(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Oc5c4cc4c6c5N(c5ccccc5)c5ccccc5B6c5ccccc5[Si]4(c4ccccc4)c4ccccc4)cc3)n2)cc1.c1ccc(N2c3ccccc3B3c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4cc5c(c2c43)Oc2ccccc2N5c2cccc(-c3ccncc3)c2)cc1
• InChI: InChI=1S/C63H42BN5OSi.C53H36BN3OSi.C49H32BN3OSi.2CH4/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;1-4-18-39(19-5-1)57-45-27-12-10-25-43(45)54-44-26-11-15-30-49(44)59(41-21-6-2-7-22-41,42-23-8-3-9-24-42)50-36-47-53(52(57)51(50)54)58-48-29-14-13-28-46(48)56(47)40-20-16-17-38(35-40)37-31-33-55-34-32-37;51-33-34-28-30-36(31-29-34)52-42-25-13-14-26-44(42)54-49-43(52)32-46-47-48(49)53(35-16-4-1-5-17-35)41-24-12-10-22-39(41)50(47)40-23-11-15-27-45(40)55(46,37-18-6-2-7-19-37)38-20-8-3-9-21-38;;/h1-42H;1-36H;1-32H;2*1H4
• InChIKey: LCOCRAFJDAVZAB-UHFFFAOYSA-N
• XLogP: 27.15
• TPSA: 122.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2443.55
LogP ≤ 5	27.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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 167611441) 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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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 C.C.N#Cc1ccc(N2c3ccccc3Oc3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3[Si]2(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Oc5c4cc4c6c5N(c5ccccc5)c5ccccc5B6c5ccccc5[Si]4(c4ccccc4)c4ccccc4)cc3)n2)cc1.c1ccc(N2c3ccccc3B3c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4cc5c(c2c43)Oc2ccccc2N5c2cccc(-c3ccncc3)c2)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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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 LCOCRAFJDAVZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42BN5OSi.C53H36BN3OSi.C49H32BN3OSi.2CH4/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;1-4-18-39(19-5-1)57-45-27-12-10-25-43(45)54-44-26-11-15-30-49(44)59(41-21-6-2-7-22-41,42-23-8-3-9-24-42)50-36-47-53(52(57)51(50)54)58-48-29-14-13-28-46(48)56(47)40-20-16-17-38(35-40)37-31-33-55-34-32-37;51-33-34-28-30-36(31-29-34)52-42-25-13-14-26-44(42)54-49-43(52)32-46-47-48(49)53(35-16-4-1-5-17-35)41-24-12-10-22-39(41)50(47)40-23-11-15-27-45(40)55(46,37-18-6-2-7-19-37)38-20-8-3-9-21-38;;/h1-42H;1-36H;1-32H;2*1H4.

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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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 2443.55 g/mol, XLogP of 27.15, 16 rotatable bonds, 0 hydrogen bond donors, and 14 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;methane;4-(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-dodecaen-26-yl)benzonitrile;2,2,16-triphenyl-26-(3-pyridin-4-ylphenyl)-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 167611441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).