[4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane

C159H195B3N6Si3 — CID 164840951

About [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane

[4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane (PubChem CID 164840951) has the molecular formula C159H195B3N6Si3 and a molecular weight of 2307.04 g/mol. Its IUPAC name is [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane
• PubChem CID: 164840951
• Molecular Formula: C159H195B3N6Si3
• Molecular Weight: 2307.04 g/mol
• Exact Mass: 2305.50
• IUPAC Name: [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](c1ccc(N2c3ccc(-c4cc(-c5ccc6c(c5)B5c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cc(C(C)(C)C)cc(c75)N6c5ccc([Si](C(C)C)(C(C)C)C(C)C)cc5)cc(-c5ccc6c(c5)B5c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cc(C(C)(C)C)cc(c75)N6c5ccc([Si](C(C)C)(C(C)C)C(C)C)cc5)c4)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1)(C(C)C)C(C)C
• InChI: InChI=1S/C159H195B3N6Si3/c1-97(2)169(98(3)4,99(5)6)127-70-64-124(65-71-127)166-136-76-46-106(85-130(136)160-133-88-115(154(28,29)30)55-79-139(133)163(121-58-49-112(50-59-121)151(19,20)21)142-91-118(157(37,38)39)94-145(166)148(142)160)109-82-110(107-47-77-137-131(86-107)161-134-89-116(155(31,32)33)56-80-140(134)164(122-60-51-113(52-61-122)152(22,23)24)143-92-119(158(40,41)42)95-146(149(143)161)167(137)125-66-72-128(73-67-125)170(100(7)8,101(9)10)102(11)12)84-111(83-109)108-48-78-138-132(87-108)162-135-90-117(156(34,35)36)57-81-141(135)165(123-62-53-114(54-63-123)153(25,26)27)144-93-120(159(43,44)45)96-147(150(144)162)168(138)126-68-74-129(75-69-126)171(103(13)14,104(15)16)105(17)18/h46-105H,1-45H3
• InChIKey: KOBMCASZNZZERY-UHFFFAOYSA-N
• XLogP: 39.27
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2307.04
LogP ≤ 5	39.27
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 [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane?

The IUPAC name of [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane (CID 164840951) is [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane.

What is the SMILES notation for [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane?

The canonical SMILES for [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane is CC(C)[Si](c1ccc(N2c3ccc(-c4cc(-c5ccc6c(c5)B5c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cc(C(C)(C)C)cc(c75)N6c5ccc([Si](C(C)C)(C(C)C)C(C)C)cc5)cc(-c5ccc6c(c5)B5c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cc(C(C)(C)C)cc(c75)N6c5ccc([Si](C(C)C)(C(C)C)C(C)C)cc5)c4)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1)(C(C)C)C(C)C.

What is the InChIKey of [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane?

The InChIKey is KOBMCASZNZZERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C159H195B3N6Si3/c1-97(2)169(98(3)4,99(5)6)127-70-64-124(65-71-127)166-136-76-46-106(85-130(136)160-133-88-115(154(28,29)30)55-79-139(133)163(121-58-49-112(50-59-121)151(19,20)21)142-91-118(157(37,38)39)94-145(166)148(142)160)109-82-110(107-47-77-137-131(86-107)161-134-89-116(155(31,32)33)56-80-140(134)164(122-60-51-113(52-61-122)152(22,23)24)143-92-119(158(40,41)42)95-146(149(143)161)167(137)125-66-72-128(73-67-125)170(100(7)8,101(9)10)102(11)12)84-111(83-109)108-48-78-138-132(87-108)162-135-90-117(156(34,35)36)57-81-141(135)165(123-62-53-114(54-63-123)153(25,26)27)144-93-120(159(43,44)45)96-147(150(144)162)168(138)126-68-74-129(75-69-126)171(103(13)14,104(15)16)105(17)18/h46-105H,1-45H3.

What are the key properties of [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane?

[4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane has a molecular weight of 2307.04 g/mol, XLogP of 39.27, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-[4-tri(propan-2-yl)silylphenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-tri(propan-2-yl)silane is sourced from PubChem (CID 164840951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).