4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C70H52BFN2Si2 — CID 164703455

About 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 164703455) has the molecular formula C70H52BFN2Si2 and a molecular weight of 1007.18 g/mol. Its IUPAC name is 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 164703455
• Molecular Formula: C70H52BFN2Si2
• Molecular Weight: 1007.18 g/mol
• Exact Mass: 1006.37
• IUPAC Name: 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccccc3N(c3ccc4c(c3)[Si](c3ccccc3)(c3ccccc3)c3ccccc3-4)c3cc(F)cc(c31)N2c1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2
• InChI: InChI=1S/C70H52BFN2Si2/c1-70(2,3)47-36-41-62-60(42-47)71-59-32-18-19-33-61(59)73(49-37-39-57-55-30-16-20-34-65(55)75(67(57)45-49,51-22-8-4-9-23-51)52-24-10-5-11-25-52)63-43-48(72)44-64(69(63)71)74(62)50-38-40-58-56-31-17-21-35-66(56)76(68(58)46-50,53-26-12-6-13-27-53)54-28-14-7-15-29-54/h4-46H,1-3H3
• InChIKey: STXAVMYZKXBTRC-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.18
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 164703455) is 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1ccc2c(c1)B1c3ccccc3N(c3ccc4c(c3)[Si](c3ccccc3)(c3ccccc3)c3ccccc3-4)c3cc(F)cc(c31)N2c1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2.

What is the InChIKey of 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is STXAVMYZKXBTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52BFN2Si2/c1-70(2,3)47-36-41-62-60(42-47)71-59-32-18-19-33-61(59)73(49-37-39-57-55-30-16-20-34-65(55)75(67(57)45-49,51-22-8-4-9-23-51)52-24-10-5-11-25-52)63-43-48(72)44-64(69(63)71)74(62)50-38-40-58-56-31-17-21-35-66(56)76(68(58)46-50,53-26-12-6-13-27-53)54-28-14-7-15-29-54/h4-46H,1-3H3.

What are the key properties of 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 1007.18 g/mol, XLogP of 9.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 164703455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).