11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole

C100H93N7O2SSi — CID 157409187

About 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole

11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 157409187) has the molecular formula C100H93N7O2SSi and a molecular weight of 1490.07 g/mol. Its IUPAC name is 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

• Compound Name: 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole
• PubChem CID: 157409187
• Molecular Formula: C100H93N7O2SSi
• Molecular Weight: 1490.07 g/mol
• Exact Mass: 1488.72
• IUPAC Name: 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole
• SMILES: CC(C)(C)c1cnc(-c2cccc3c2Oc2ccccc2C(C)(C)[Si]3(C)C)c(C(C)(C)C)c1-c1cccc2c1nc1sc3ccccc3n12.[2H]C([2H])([2H])c1cc2c(cc1-c1ccc3c(c1)-c1ccccc1-c1ncccc1-c1ccc(N4c5nc6ccccc6n5C5C=CC=CC54)cc1-3)C(C)(C)C(C)(C)c1ccc(C([2H])([2H])C)cc1O2
• InChI: InChI=1S/C57H48N4O.C43H45N3OSSi/c1-7-35-22-27-46-53(30-35)62-52-29-34(2)43(33-47(52)57(5,6)56(46,3)4)36-23-25-40-44(31-36)38-15-8-9-16-41(38)54-42(17-14-28-58-54)39-26-24-37(32-45(39)40)60-50-20-12-13-21-51(50)61-49-19-11-10-18-48(49)59-55(60)61;1-41(2,3)29-25-44-38(27-18-16-24-34-39(27)47-32-22-13-11-19-28(32)43(7,8)49(34,9)10)36(42(4,5)6)35(29)26-17-15-21-31-37(26)45-40-46(31)30-20-12-14-23-33(30)48-40/h8-33,50-51H,7H2,1-6H3;11-25H,1-10H3/b42-39-,44-38-,45-40-,54-41+;/i2D3,7D2
• InChIKey: BOBRLBKVXCGOJS-FUUJQZSOSA-N
• XLogP: 26.06
• TPSA: 82.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1490.07
LogP ≤ 5	26.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole?

The IUPAC name of 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole (CID 157409187) is 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole.

What is the SMILES notation for 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole?

The canonical SMILES for 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole is CC(C)(C)c1cnc(-c2cccc3c2Oc2ccccc2C(C)(C)[Si]3(C)C)c(C(C)(C)C)c1-c1cccc2c1nc1sc3ccccc3n12.[2H]C([2H])([2H])c1cc2c(cc1-c1ccc3c(c1)-c1ccccc1-c1ncccc1-c1ccc(N4c5nc6ccccc6n5C5C=CC=CC54)cc1-3)C(C)(C)C(C)(C)c1ccc(C([2H])([2H])C)cc1O2.

What is the InChIKey of 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole?

The InChIKey is BOBRLBKVXCGOJS-FUUJQZSOSA-N. The full InChI is InChI=1S/C57H48N4O.C43H45N3OSSi/c1-7-35-22-27-46-53(30-35)62-52-29-34(2)43(33-47(52)57(5,6)56(46,3)4)36-23-25-40-44(31-36)38-15-8-9-16-41(38)54-42(17-14-28-58-54)39-26-24-37(32-45(39)40)60-50-20-12-13-21-51(50)61-49-19-11-10-18-48(49)59-55(60)61;1-41(2,3)29-25-44-38(27-18-16-24-34-39(27)47-32-22-13-11-19-28(32)43(7,8)49(34,9)10)36(42(4,5)6)35(29)26-17-15-21-31-37(26)45-40-46(31)30-20-12-14-23-33(30)48-40/h8-33,50-51H,7H2,1-6H3;11-25H,1-10H3/b42-39-,44-38-,45-40-,54-41+;/i2D3,7D2;.

What are the key properties of 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole?

11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 1490.07 g/mol, XLogP of 26.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazol-5-yl)-17-[9-(1,1-dideuterioethyl)-5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-3-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14(19),15,17,20,22-dodecaene;7-[3,5-ditert-butyl-2-(5,5,6,6-tetramethylbenzo[b][1,5]benzoxasilepin-1-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 157409187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).