[4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane

C126H135B3N6Si2 — CID 167698307

About [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane

[4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane (PubChem CID 167698307) has the molecular formula C126H135B3N6Si2 and a molecular weight of 1822.12 g/mol. Its IUPAC name is [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane
• PubChem CID: 167698307
• Molecular Formula: C126H135B3N6Si2
• Molecular Weight: 1822.12 g/mol
• Exact Mass: 1821.06
• IUPAC Name: [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane
• SMILES: Cc1ccc(N2c3cc(C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3cccc(C(C)(c4ccc5c(c4)N(c4ccc([Si](C)(C)C)cc4)c4cc(C)cc6c4B5c4cc(C(C)(C)C)ccc4N6c4ccc(C(C)(C)C)cc4)c4cccc5c4N(c4ccc([Si](C)(C)C)cc4)c4cc(C)cc6c4B5c4cc(C(C)(C)C)ccc4N6c4ccc(C(C)(C)C)cc4)c32)cc1
• InChI: InChI=1S/C126H135B3N6Si2/c1-78-36-48-93(49-37-78)134-113-72-80(3)69-110-116(113)128(103-75-86(124(17,18)19)46-66-106(103)131(110)90-52-40-83(41-53-90)121(8,9)10)100-34-30-32-97(118(100)134)126(23,88-44-64-99-108(77-88)133(92-56-60-95(61-57-92)136(24,25)26)112-71-79(2)68-109-115(112)127(99)102-74-85(123(14,15)16)45-65-105(102)130(109)89-50-38-82(39-51-89)120(5,6)7)98-33-31-35-101-119(98)135(94-58-62-96(63-59-94)137(27,28)29)114-73-81(4)70-111-117(114)129(101)104-76-87(125(20,21)22)47-67-107(104)132(111)91-54-42-84(43-55-91)122(11,12)13/h30-77H,1-29H3
• InChIKey: ORTNHHMGYGPLLA-UHFFFAOYSA-N
• XLogP: 27.40
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1822.12
LogP ≤ 5	27.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane?

The IUPAC name of [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane (CID 167698307) is [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane.

What is the SMILES notation for [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane?

The canonical SMILES for [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane is Cc1ccc(N2c3cc(C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3cccc(C(C)(c4ccc5c(c4)N(c4ccc([Si](C)(C)C)cc4)c4cc(C)cc6c4B5c4cc(C(C)(C)C)ccc4N6c4ccc(C(C)(C)C)cc4)c4cccc5c4N(c4ccc([Si](C)(C)C)cc4)c4cc(C)cc6c4B5c4cc(C(C)(C)C)ccc4N6c4ccc(C(C)(C)C)cc4)c32)cc1.

What is the InChIKey of [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane?

The InChIKey is ORTNHHMGYGPLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H135B3N6Si2/c1-78-36-48-93(49-37-78)134-113-72-80(3)69-110-116(113)128(103-75-86(124(17,18)19)46-66-106(103)131(110)90-52-40-83(41-53-90)121(8,9)10)100-34-30-32-97(118(100)134)126(23,88-44-64-99-108(77-88)133(92-56-60-95(61-57-92)136(24,25)26)112-71-79(2)68-109-115(112)127(99)102-74-85(123(14,15)16)45-65-105(102)130(109)89-50-38-82(39-51-89)120(5,6)7)98-33-31-35-101-119(98)135(94-58-62-96(63-59-94)137(27,28)29)114-73-81(4)70-111-117(114)129(101)104-76-87(125(20,21)22)47-67-107(104)132(111)91-54-42-84(43-55-91)122(11,12)13/h30-77H,1-29H3.

What are the key properties of [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane?

[4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane has a molecular weight of 1822.12 g/mol, XLogP of 27.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl]ethyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 167698307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).