5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline]

C148H96B4N4O8Si2 — CID 163695644

About 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline]

5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline] (PubChem CID 163695644) has the molecular formula C148H96B4N4O8Si2 and a molecular weight of 2157.84 g/mol. Its IUPAC name is 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline].

Molecular Properties

• Compound Name: 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline]
• PubChem CID: 163695644
• Molecular Formula: C148H96B4N4O8Si2
• Molecular Weight: 2157.84 g/mol
• Exact Mass: 2156.71
• IUPAC Name: 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline]
• SMILES: Cc1ccc2c(c1)[Si]1(c3cc(C)ccc3N2c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2cc(C)ccc2N(c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2ccc(C)cc21.c1ccc(-c2ccc3c(c2)[Si]2(c4cc(-c5ccccc5)ccc4N3c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3cc(-c4ccccc4)ccc3N(c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3ccc(-c4ccccc4)cc32)cc1
• InChI: InChI=1S/C84H52B2N2O4Si.C64H44B2N2O4Si/c1-5-21-53(22-6-1)57-37-41-67-79(45-57)93(80-46-58(54-23-7-2-8-24-54)38-42-68(80)87(67)61-49-75-83-76(50-61)90-72-34-18-14-30-64(72)85(83)63-29-13-17-33-71(63)89-75)81-47-59(55-25-9-3-10-26-55)39-43-69(81)88(70-44-40-60(48-82(70)93)56-27-11-4-12-28-56)62-51-77-84-78(52-62)92-74-36-20-16-32-66(74)86(84)65-31-15-19-35-73(65)91-77;1-37-21-25-47-59(29-37)73(60-30-38(2)22-26-48(60)67(47)41-33-55-63-56(34-41)70-52-18-10-6-14-44(52)65(63)43-13-5-9-17-51(43)69-55)61-31-39(3)23-27-49(61)68(50-28-24-40(4)32-62(50)73)42-35-57-64-58(36-42)72-54-20-12-8-16-46(54)66(64)45-15-7-11-19-53(45)71-57/h1-52H;5-36H,1-4H3
• InChIKey: JWSLTAPMJPGLDF-UHFFFAOYSA-N
• XLogP: 24.07
• TPSA: 86.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2157.84
LogP ≤ 5	24.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline]?

The IUPAC name of 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline] (CID 163695644) is 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline].

What is the SMILES notation for 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline]?

The canonical SMILES for 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline] is Cc1ccc2c(c1)[Si]1(c3cc(C)ccc3N2c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2cc(C)ccc2N(c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2ccc(C)cc21.c1ccc(-c2ccc3c(c2)[Si]2(c4cc(-c5ccccc5)ccc4N3c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3cc(-c4ccccc4)ccc3N(c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3ccc(-c4ccccc4)cc32)cc1.

What is the InChIKey of 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline]?

The InChIKey is JWSLTAPMJPGLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H52B2N2O4Si.C64H44B2N2O4Si/c1-5-21-53(22-6-1)57-37-41-67-79(45-57)93(80-46-58(54-23-7-2-8-24-54)38-42-68(80)87(67)61-49-75-83-76(50-61)90-72-34-18-14-30-64(72)85(83)63-29-13-17-33-71(63)89-75)81-47-59(55-25-9-3-10-26-55)39-43-69(81)88(70-44-40-60(48-82(70)93)56-27-11-4-12-28-56)62-51-77-84-78(52-62)92-74-36-20-16-32-66(74)86(84)65-31-15-19-35-73(65)91-77;1-37-21-25-47-59(29-37)73(60-30-38(2)22-26-48(60)67(47)41-33-55-63-56(34-41)70-52-18-10-6-14-44(52)65(63)43-13-5-9-17-51(43)69-55)61-31-39(3)23-27-49(61)68(50-28-24-40(4)32-62(50)73)42-35-57-64-58(36-42)72-54-20-12-8-16-46(54)66(64)45-15-7-11-19-53(45)71-57/h1-52H;5-36H,1-4H3.

What are the key properties of 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline]?

5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline] has a molecular weight of 2157.84 g/mol, XLogP of 24.07, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetramethyl-10,10'-spirobi[benzo[b][1,4]benzazasiline];5,5'-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2,2',8,8'-tetraphenyl-10,10'-spirobi[benzo[b][1,4]benzazasiline] is sourced from PubChem (CID 163695644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).