5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline

C226H160B3N7O6Si7 — CID 163622558

About 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline

5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 163622558) has the molecular formula C226H160B3N7O6Si7 and a molecular weight of 3298.85 g/mol. Its IUPAC name is 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 163622558
• Molecular Formula: C226H160B3N7O6Si7
• Molecular Weight: 3298.85 g/mol
• Exact Mass: 3296.11
• IUPAC Name: 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1ccc2c(c1)Oc1cccc3c1B2c1ccc(N2c4ccc(C)cc4[Si](c4ccccc4)(c4ccccc4)c4cc(C)ccc42)cc1O3.c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3ccc4c(c3)Oc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccc(N4c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc64)cc3O5)c3ccccc32)cc1.c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3ccc4c(c3)Oc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccccc3O5)c3ccccc32)cc1
• InChI: InChI=1S/C90H62BN3O2Si3.C70H53BN2O2Si2.C66H45BN2O2Si2/c1-7-31-66(32-8-1)97(67-33-9-2-10-34-67)84-49-25-19-43-74(84)92(75-44-20-26-50-85(75)97)63-55-57-72-80(59-63)95-82-61-65(94-78-47-23-29-53-88(78)99(70-39-15-5-16-40-70,71-41-17-6-18-42-71)89-54-30-24-48-79(89)94)62-83-90(82)91(72)73-58-56-64(60-81(73)96-83)93-76-45-21-27-51-86(76)98(68-35-11-3-12-36-68,69-37-13-4-14-38-69)87-52-28-22-46-77(87)93;1-46-28-36-58-66(40-46)76(52-18-9-5-10-19-52,53-20-11-6-12-21-53)67-41-47(2)29-37-59(67)72(58)50-32-34-56-64(44-50)74-62-26-17-27-63-70(62)71(56)57-35-33-51(45-65(57)75-63)73-60-38-30-48(3)42-68(60)77(54-22-13-7-14-23-54,55-24-15-8-16-25-55)69-43-49(4)31-39-61(69)73;1-5-23-48(24-6-1)72(49-25-7-2-8-26-49)62-37-19-14-32-54(62)68(55-33-15-20-38-63(55)72)46-41-42-53-59(43-46)71-61-45-47(44-60-66(61)67(53)52-31-13-18-36-58(52)70-60)69-56-34-16-21-39-64(56)73(50-27-9-3-10-28-50,51-29-11-4-12-30-51)65-40-22-17-35-57(65)69/h1-62H;5-45H,1-4H3;1-45H
• InChIKey: HPIYOUZPGBMZAM-UHFFFAOYSA-N
• XLogP: 30.60
• TPSA: 78.06 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 249
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3298.85
LogP ≤ 5	30.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 163622558) is 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline is Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1ccc2c(c1)Oc1cccc3c1B2c1ccc(N2c4ccc(C)cc4[Si](c4ccccc4)(c4ccccc4)c4cc(C)ccc42)cc1O3.c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3ccc4c(c3)Oc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccc(N4c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc64)cc3O5)c3ccccc32)cc1.c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3ccc4c(c3)Oc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccccc3O5)c3ccccc32)cc1.

What is the InChIKey of 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is HPIYOUZPGBMZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H62BN3O2Si3.C70H53BN2O2Si2.C66H45BN2O2Si2/c1-7-31-66(32-8-1)97(67-33-9-2-10-34-67)84-49-25-19-43-74(84)92(75-44-20-26-50-85(75)97)63-55-57-72-80(59-63)95-82-61-65(94-78-47-23-29-53-88(78)99(70-39-15-5-16-40-70,71-41-17-6-18-42-71)89-54-30-24-48-79(89)94)62-83-90(82)91(72)73-58-56-64(60-81(73)96-83)93-76-45-21-27-51-86(76)98(68-35-11-3-12-36-68,69-37-13-4-14-38-69)87-52-28-22-46-77(87)93;1-46-28-36-58-66(40-46)76(52-18-9-5-10-19-52,53-20-11-6-12-21-53)67-41-47(2)29-37-59(67)72(58)50-32-34-56-64(44-50)74-62-26-17-27-63-70(62)71(56)57-35-33-51(45-65(57)75-63)73-60-38-30-48(3)42-68(60)77(54-22-13-7-14-23-54,55-24-15-8-16-25-55)69-43-49(4)31-39-61(69)73;1-5-23-48(24-6-1)72(49-25-7-2-8-26-49)62-37-19-14-32-54(62)68(55-33-15-20-38-63(55)72)46-41-42-53-59(43-46)71-61-45-47(44-60-66(61)67(53)52-31-13-18-36-58(52)70-60)69-56-34-16-21-39-64(56)73(50-27-9-3-10-28-50,51-29-11-4-12-30-51)65-40-22-17-35-57(65)69/h1-62H;5-45H,1-4H3;1-45H.

What are the key properties of 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 3298.85 g/mol, XLogP of 30.60, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-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-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 163622558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).