8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene

C36H25BO4 — CID 159581069

About 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene

8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene (PubChem CID 159581069) has the molecular formula C36H25BO4 and a molecular weight of 532.40 g/mol. Its IUPAC name is 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene.

Molecular Properties

• Compound Name: 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene
• PubChem CID: 159581069
• Molecular Formula: C36H25BO4
• Molecular Weight: 532.40 g/mol
• Exact Mass: 532.18
• IUPAC Name: 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene
• SMILES: c1ccc(Oc2cccc(Oc3ccccc3)c2)cc1.c1ccc2c(c1)Oc1cccc3c1B2c1ccccc1O3
• InChI: InChI=1S/C18H11BO2.C18H14O2/c1-3-8-14-12(6-1)19-13-7-2-4-9-15(13)21-17-11-5-10-16(20-14)18(17)19;1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-11H;1-14H
• InChIKey: MJAFWVGPYROHPY-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.40
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene?

The IUPAC name of 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene (CID 159581069) is 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene.

What is the SMILES notation for 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene?

The canonical SMILES for 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene is c1ccc(Oc2cccc(Oc3ccccc3)c2)cc1.c1ccc2c(c1)Oc1cccc3c1B2c1ccccc1O3.

What is the InChIKey of 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene?

The InChIKey is MJAFWVGPYROHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BO2.C18H14O2/c1-3-8-14-12(6-1)19-13-7-2-4-9-15(13)21-17-11-5-10-16(20-14)18(17)19;1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-11H;1-14H.

What are the key properties of 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene?

8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene has a molecular weight of 532.40 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene is sourced from PubChem (CID 159581069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).