(3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane

C114H98BNOSi3 — CID 170526958

About (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane

(3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane (PubChem CID 170526958) has the molecular formula C114H98BNOSi3 and a molecular weight of 1593.11 g/mol. Its IUPAC name is (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane.

Molecular Properties

• Compound Name: (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane
• PubChem CID: 170526958
• Molecular Formula: C114H98BNOSi3
• Molecular Weight: 1593.11 g/mol
• Exact Mass: 1591.70
• IUPAC Name: (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane
• SMILES: CC(C)(C)c1cc(-c2ccccc2)cc([Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)Oc2cc([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5ccccc5)c4)cc4c2B3c2cc([Si](c3ccccc3)(c3ccccc3)c3cc(-c5ccccc5)cc(C(C)(C)C)c3)ccc2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C114H98BNOSi3/c1-112(2,3)88-63-67-106(103(76-88)84-47-26-13-27-48-84)116-107-68-65-98(119(93-54-32-16-33-55-93,94-56-34-17-35-57-94)100-72-86(82-43-22-11-23-44-82)69-89(74-100)113(4,5)6)77-105(107)115-104-66-64-99(120(95-58-36-18-37-59-95,96-60-38-19-39-61-96)101-73-87(83-45-24-12-25-46-83)70-90(75-101)114(7,8)9)79-109(104)117-110-80-102(78-108(116)111(110)115)118(91-50-28-14-29-51-91,92-52-30-15-31-53-92)97-62-40-49-85(71-97)81-41-20-10-21-42-81/h10-80H,1-9H3
• InChIKey: ASLAXLMHUPREJY-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1593.11
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane?

The IUPAC name of (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane (CID 170526958) is (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane.

What is the SMILES notation for (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane?

The canonical SMILES for (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane is CC(C)(C)c1cc(-c2ccccc2)cc([Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)Oc2cc([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5ccccc5)c4)cc4c2B3c2cc([Si](c3ccccc3)(c3ccccc3)c3cc(-c5ccccc5)cc(C(C)(C)C)c3)ccc2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.

What is the InChIKey of (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane?

The InChIKey is ASLAXLMHUPREJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H98BNOSi3/c1-112(2,3)88-63-67-106(103(76-88)84-47-26-13-27-48-84)116-107-68-65-98(119(93-54-32-16-33-55-93,94-56-34-17-35-57-94)100-72-86(82-43-22-11-23-44-82)69-89(74-100)113(4,5)6)77-105(107)115-104-66-64-99(120(95-58-36-18-37-59-95,96-60-38-19-39-61-96)101-73-87(83-45-24-12-25-46-83)70-90(75-101)114(7,8)9)79-109(104)117-110-80-102(78-108(116)111(110)115)118(91-50-28-14-29-51-91,92-52-30-15-31-53-92)97-62-40-49-85(71-97)81-41-20-10-21-42-81/h10-80H,1-9H3.

What are the key properties of (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane?

(3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane has a molecular weight of 1593.11 g/mol, XLogP of 18.78, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butyl-5-phenylphenyl)-[14-(4-tert-butyl-2-phenylphenyl)-5-[(3-tert-butyl-5-phenylphenyl)-diphenylsilyl]-11-[diphenyl-(3-phenylphenyl)silyl]-8-oxa-14-aza-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-18-yl]-diphenylsilane is sourced from PubChem (CID 170526958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).