3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine

C192H166N8O4S2Si3 — CID 157099019

About 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine

3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine (PubChem CID 157099019) has the molecular formula C192H166N8O4S2Si3 and a molecular weight of 2799.90 g/mol. Its IUPAC name is 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine.

Molecular Properties

• Compound Name: 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine
• PubChem CID: 157099019
• Molecular Formula: C192H166N8O4S2Si3
• Molecular Weight: 2799.90 g/mol
• Exact Mass: 2797.19
• IUPAC Name: 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine
• SMILES: CC(C)(C)c1cnc(-c2cccc3c2Sc2ccccc2C(C)(C)C3(C)C)c(C(C)(C)C)c1-c1cccc2c1Oc1ccccc1[Si]21c2ccccc2Oc2ccccc21.CC1(C)c2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc2Oc2c(cccc2[Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cccnc2-3)C1(C)C.[2H]C1(c2ccc3c(c2)sc2nc4c(-c5ccc6c(c5)C(C)(C)C(C)(C)c5cccc([Si](C)(c7ccccc7)c7ccc8c(c7)-c7ccccc7-c7ncccc7-c7ccccc7-8)c5O6)c(C5([2H])CCCC5)ccc4n23)CCCC1
• InChI: InChI=1S/C71H63N3OSSi.C66H50N4OSi.C55H53NO2SSi/c1-70(2)58-30-17-31-64(77(5,48-23-7-6-8-24-48)49-34-35-54-51-25-13-14-26-52(51)56-29-18-40-72-66(56)55-28-16-15-27-53(55)57(54)43-49)68(58)75-62-39-33-47(41-59(62)71(70,3)4)65-50(45-21-11-12-22-45)36-38-61-67(65)73-69-74(61)60-37-32-46(42-63(60)76-69)44-19-9-10-20-44;1-65(2)54-30-19-35-61(63(54)71-60-39-36-43(41-55(60)66(65,3)4)69-58-33-17-18-34-59(58)70-57-32-16-15-31-56(57)68-64(69)70)72(44-21-7-5-8-22-44,45-23-9-6-10-24-45)46-37-38-52-53(42-46)50-28-14-12-26-48(50)47-25-11-13-27-49(47)51-29-20-40-67-62(51)52;1-52(2,3)38-33-56-49(35-22-19-24-37-51(35)59-42-28-15-11-23-36(42)54(7,8)55(37,9)10)48(53(4,5)6)47(38)34-21-20-32-46-50(34)58-41-27-14-18-31-45(41)60(46)43-29-16-12-25-39(43)57-40-26-13-17-30-44(40)60/h6-8,13-18,23-45H,9-12,19-22H2,1-5H3;5-42H,1-4H3;11-33H,1-10H3/b54-51-,56-52-,57-53-,66-55+;48-47-,51-49-,53-50-,62-52+;/i44D,45D
• InChIKey: AFNWPNIUPFZSPJ-MCEIGVBPSA-N
• XLogP: 43.39
• TPSA: 115.12 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2799.90
LogP ≤ 5	43.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine?

The IUPAC name of 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine (CID 157099019) is 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine.

What is the SMILES notation for 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine?

The canonical SMILES for 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine is CC(C)(C)c1cnc(-c2cccc3c2Sc2ccccc2C(C)(C)C3(C)C)c(C(C)(C)C)c1-c1cccc2c1Oc1ccccc1[Si]21c2ccccc2Oc2ccccc21.CC1(C)c2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc2Oc2c(cccc2[Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cccnc2-3)C1(C)C.[2H]C1(c2ccc3c(c2)sc2nc4c(-c5ccc6c(c5)C(C)(C)C(C)(C)c5cccc([Si](C)(c7ccccc7)c7ccc8c(c7)-c7ccccc7-c7ncccc7-c7ccccc7-8)c5O6)c(C5([2H])CCCC5)ccc4n23)CCCC1.

What is the InChIKey of 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine?

The InChIKey is AFNWPNIUPFZSPJ-MCEIGVBPSA-N. The full InChI is InChI=1S/C71H63N3OSSi.C66H50N4OSi.C55H53NO2SSi/c1-70(2)58-30-17-31-64(77(5,48-23-7-6-8-24-48)49-34-35-54-51-25-13-14-26-52(51)56-29-18-40-72-66(56)55-28-16-15-27-53(55)57(54)43-49)68(58)75-62-39-33-47(41-59(62)71(70,3)4)65-50(45-21-11-12-22-45)36-38-61-67(65)73-69-74(61)60-37-32-46(42-63(60)76-69)44-19-9-10-20-44;1-65(2)54-30-19-35-61(63(54)71-60-39-36-43(41-55(60)66(65,3)4)69-58-33-17-18-34-59(58)70-57-32-16-15-31-56(57)68-64(69)70)72(44-21-7-5-8-22-44,45-23-9-6-10-24-45)46-37-38-52-53(42-46)50-28-14-12-26-48(50)47-25-11-13-27-49(47)51-29-20-40-67-62(51)52;1-52(2,3)38-33-56-49(35-22-19-24-37-51(35)59-42-28-15-11-23-36(42)54(7,8)55(37,9)10)48(53(4,5)6)47(38)34-21-20-32-46-50(34)58-41-27-14-18-31-45(41)60(46)43-29-16-12-25-39(43)57-40-26-13-17-30-44(40)60/h6-8,13-18,23-45H,9-12,19-22H2,1-5H3;5-42H,1-4H3;11-33H,1-10H3/b54-51-,56-52-,57-53-,66-55+;48-47-,51-49-,53-50-,62-52+;/i44D,45D;;.

What are the key properties of 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine?

3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine has a molecular weight of 2799.90 g/mol, XLogP of 43.39, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaen-22-yl-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-diphenylsilane;3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl-[3-[3,8-bis(1-deuteriocyclopentyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-10-yl]-methyl-phenylsilane;3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine is sourced from PubChem (CID 157099019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).