6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene

C42H43BO2Si4 — CID 170930231

About 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene

6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene (PubChem CID 170930231) has the molecular formula C42H43BO2Si4 and a molecular weight of 702.96 g/mol. Its IUPAC name is 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene.

Molecular Properties

• Compound Name: 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene
• PubChem CID: 170930231
• Molecular Formula: C42H43BO2Si4
• Molecular Weight: 702.96 g/mol
• Exact Mass: 702.24
• IUPAC Name: 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene
• SMILES: C[Si]12CC[Si](C)(CC1)c1cc(-c3cccc4c3Oc3cccc5c3B4c3cccc(-c4ccc6c(c4)[Si]4(C)CC[Si]6(C)CC4)c3O5)ccc12
• InChI: InChI=1S/C42H43BO2Si4/c1-46-18-22-48(3,23-19-46)38-26-28(14-16-36(38)46)30-8-5-10-32-41(30)44-34-12-7-13-35-40(34)43(32)33-11-6-9-31(42(33)45-35)29-15-17-37-39(27-29)49(4)24-20-47(37,2)21-25-49/h5-17,26-27H,18-25H2,1-4H3
• InChIKey: DMQURSSQUXRJKE-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.96
LogP ≤ 5	6.95
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 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene?

The IUPAC name of 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene (CID 170930231) is 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene.

What is the SMILES notation for 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene?

The canonical SMILES for 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene is C[Si]12CC[Si](C)(CC1)c1cc(-c3cccc4c3Oc3cccc5c3B4c3cccc(-c4ccc6c(c4)[Si]4(C)CC[Si]6(C)CC4)c3O5)ccc12.

What is the InChIKey of 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene?

The InChIKey is DMQURSSQUXRJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43BO2Si4/c1-46-18-22-48(3,23-19-46)38-26-28(14-16-36(38)46)30-8-5-10-32-41(30)44-34-12-7-13-35-40(34)43(32)33-11-6-9-31(42(33)45-35)29-15-17-37-39(27-29)49(4)24-20-47(37,2)21-25-49/h5-17,26-27H,18-25H2,1-4H3.

What are the key properties of 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene?

6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene has a molecular weight of 702.96 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,16-bis(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-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-nonaene is sourced from PubChem (CID 170930231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).