[4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane

C94H71BN2Si — CID 169042240

About [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane

[4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane (PubChem CID 169042240) has the molecular formula C94H71BN2Si and a molecular weight of 1267.51 g/mol. Its IUPAC name is [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane
• PubChem CID: 169042240
• Molecular Formula: C94H71BN2Si
• Molecular Weight: 1267.51 g/mol
• Exact Mass: 1266.55
• IUPAC Name: [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc(c31)N2c1cccc2c1C1(c3ccccc3-c3ccccc31)c1ccccc1-2
• InChI: InChI=1S/C94H71BN2Si/c1-91(2,3)60-52-54-82-80(56-60)95-81-57-61(92(4,5)6)53-55-83(81)97(85-51-29-43-73-71-41-21-27-49-79(71)94(89(73)85)76-46-24-18-38-68(76)69-39-19-25-47-77(69)94)87-59-65(98(62-30-10-7-11-31-62,63-32-12-8-13-33-63)64-34-14-9-15-35-64)58-86(90(87)95)96(82)84-50-28-42-72-70-40-20-26-48-78(70)93(88(72)84)74-44-22-16-36-66(74)67-37-17-23-45-75(67)93/h7-59H,1-6H3
• InChIKey: GIEOSYWRLQAGGA-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.51
LogP ≤ 5	18.43
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 [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane?

The IUPAC name of [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane (CID 169042240) is [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane.

What is the SMILES notation for [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane?

The canonical SMILES for [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc(c31)N2c1cccc2c1C1(c3ccccc3-c3ccccc31)c1ccccc1-2.

What is the InChIKey of [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane?

The InChIKey is GIEOSYWRLQAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H71BN2Si/c1-91(2,3)60-52-54-82-80(56-60)95-81-57-61(92(4,5)6)53-55-83(81)97(85-51-29-43-73-71-41-21-27-49-79(71)94(89(73)85)76-46-24-18-38-68(76)69-39-19-25-47-77(69)94)87-59-65(98(62-30-10-7-11-31-62,63-32-12-8-13-33-63)64-34-14-9-15-35-64)58-86(90(87)95)96(82)84-50-28-42-72-70-40-20-26-48-78(70)93(88(72)84)74-44-22-16-36-66(74)67-37-17-23-45-75(67)93/h7-59H,1-6H3.

What are the key properties of [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane?

[4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane has a molecular weight of 1267.51 g/mol, XLogP of 18.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4,18-ditert-butyl-8,14-bis(9,9'-spirobi[fluorene]-1-yl)-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-11-yl]-triphenylsilane is sourced from PubChem (CID 169042240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).