11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene

C55H61BO2Si3 — CID 170930265

About 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene

11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene (PubChem CID 170930265) has the molecular formula C55H61BO2Si3 and a molecular weight of 849.16 g/mol. Its IUPAC name is 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene.

Molecular Properties

• Compound Name: 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene
• PubChem CID: 170930265
• Molecular Formula: C55H61BO2Si3
• Molecular Weight: 849.16 g/mol
• Exact Mass: 848.41
• IUPAC Name: 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene
• SMILES: CC1(C)CC[Si](C)(C)c2ccc(-c3cccc4c3Oc3cc(-c5cccc6c5[Si](C)(C)CCC6)cc5c3B4c3cccc(-c4ccc6c(c4)C(C)(C)CC[Si]6(C)C)c3O5)cc21
• InChI: InChI=1S/C55H61BO2Si3/c1-54(2)26-29-59(5,6)48-24-22-36(31-42(48)54)39-17-12-20-44-51(39)57-46-33-38(41-19-11-15-35-16-14-28-61(9,10)53(35)41)34-47-50(46)56(44)45-21-13-18-40(52(45)58-47)37-23-25-49-43(32-37)55(3,4)27-30-60(49,7)8/h11-13,15,17-25,31-34H,14,16,26-30H2,1-10H3
• InChIKey: FSZQAVGHVCJQRR-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.16
LogP ≤ 5	11.47
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 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene?

The IUPAC name of 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene (CID 170930265) is 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene.

What is the SMILES notation for 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene?

The canonical SMILES for 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene is CC1(C)CC[Si](C)(C)c2ccc(-c3cccc4c3Oc3cc(-c5cccc6c5[Si](C)(C)CCC6)cc5c3B4c3cccc(-c4ccc6c(c4)C(C)(C)CC[Si]6(C)C)c3O5)cc21.

What is the InChIKey of 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene?

The InChIKey is FSZQAVGHVCJQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61BO2Si3/c1-54(2)26-29-59(5,6)48-24-22-36(31-42(48)54)39-17-12-20-44-51(39)57-46-33-38(41-19-11-15-35-16-14-28-61(9,10)53(35)41)34-47-50(46)56(44)45-21-13-18-40(52(45)58-47)37-23-25-49-43(32-37)55(3,4)27-30-60(49,7)8/h11-13,15,17-25,31-34H,14,16,26-30H2,1-10H3.

What are the key properties of 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene?

11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene has a molecular weight of 849.16 g/mol, XLogP of 11.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-8-yl)-6,16-bis(1,1,4,4-tetramethyl-2,3-dihydro-1-benzosilin-6-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-nonaene is sourced from PubChem (CID 170930265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).