[17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene

C147H144B2N6O2Si — CID 163943706

About [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene

[17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene (PubChem CID 163943706) has the molecular formula C147H144B2N6O2Si and a molecular weight of 2076.52 g/mol. Its IUPAC name is [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene.

Molecular Properties

• Compound Name: [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
• PubChem CID: 163943706
• Molecular Formula: C147H144B2N6O2Si
• Molecular Weight: 2076.52 g/mol
• Exact Mass: 2075.13
• IUPAC Name: [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
• SMILES: CC(C)(C)c1ccc(-c2ccc(-c3nc4c(o3)N(c3ccc(C(C)(C)C)cc3)c3cc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc5c3B4c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(-c3nc4c(o3)N(c3ccc(C(C)(C)C)cc3)c3cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc5c3B4c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C74H72BN3O.C73H72BN3OSi/c1-70(2,3)52-34-32-50(33-35-52)49-28-30-51(31-29-49)68-76-67-69(79-68)78(61-43-38-54(39-44-61)72(7,8)9)65-48-59(74(55-22-16-13-17-23-55,56-24-18-14-19-25-56)57-26-20-15-21-27-57)47-64-66(65)75(67)62-46-58(73(10,11)12)40-45-63(62)77(64)60-41-36-53(37-42-60)71(4,5)6;1-70(2,3)52-34-32-50(33-35-52)49-28-30-51(31-29-49)68-75-67-69(78-68)77(57-43-38-54(39-44-57)72(7,8)9)65-48-61(79(58-22-16-13-17-23-58,59-24-18-14-19-25-59)60-26-20-15-21-27-60)47-64-66(65)74(67)62-46-55(73(10,11)12)40-45-63(62)76(64)56-41-36-53(37-42-56)71(4,5)6/h2*13-48H,1-12H3
• InChIKey: RTGGLSPXUIYIIC-UHFFFAOYSA-N
• XLogP: 32.32
• TPSA: 65.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2076.52
LogP ≤ 5	32.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The IUPAC name of [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene (CID 163943706) is [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene.

What is the SMILES notation for [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The canonical SMILES for [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene is CC(C)(C)c1ccc(-c2ccc(-c3nc4c(o3)N(c3ccc(C(C)(C)C)cc3)c3cc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc5c3B4c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(-c3nc4c(o3)N(c3ccc(C(C)(C)C)cc3)c3cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc5c3B4c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3)cc2)cc1.

What is the InChIKey of [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The InChIKey is RTGGLSPXUIYIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H72BN3O.C73H72BN3OSi/c1-70(2,3)52-34-32-50(33-35-52)49-28-30-51(31-29-49)68-76-67-69(79-68)78(61-43-38-54(39-44-61)72(7,8)9)65-48-59(74(55-22-16-13-17-23-55,56-24-18-14-19-25-56)57-26-20-15-21-27-57)47-64-66(65)75(67)62-46-58(73(10,11)12)40-45-63(62)77(64)60-41-36-53(37-42-60)71(4,5)6;1-70(2,3)52-34-32-50(33-35-52)49-28-30-51(31-29-49)68-75-67-69(78-68)77(57-43-38-54(39-44-57)72(7,8)9)65-48-61(79(58-22-16-13-17-23-58,59-24-18-14-19-25-59)60-26-20-15-21-27-60)47-64-66(65)74(67)62-46-55(73(10,11)12)40-45-63(62)76(64)56-41-36-53(37-42-56)71(4,5)6/h2*13-48H,1-12H3.

What are the key properties of [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

[17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene has a molecular weight of 2076.52 g/mol, XLogP of 32.32, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-10-yl]-triphenylsilane;17-tert-butyl-7,13-bis(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-trityl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene is sourced from PubChem (CID 163943706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).