17-(2-methylphenyl)-4,12-diphenyl-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

C37H25BO2 — CID 123553883

About 17-(2-methylphenyl)-4,12-diphenyl-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

17-(2-methylphenyl)-4,12-diphenyl-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 123553883) has the molecular formula C37H25BO2 and a molecular weight of 512.42 g/mol. Its IUPAC name is 17-(2-methylphenyl)-4,12-diphenyl-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: 17-(2-methylphenyl)-4,12-diphenyl-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: 123553883
• Molecular Formula: C37H25BO2
• Molecular Weight: 512.42 g/mol
• Exact Mass: 512.19
• IUPAC Name: 17-(2-methylphenyl)-4,12-diphenyl-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: Cc1ccccc1-c1ccc2c(c1)Oc1c(-c3ccccc3)ccc3c1B2c1cc(-c2ccccc2)ccc1O3
• InChI: InChI=1S/C37H25BO2/c1-24-10-8-9-15-29(24)28-16-19-31-35(23-28)40-37-30(26-13-6-3-7-14-26)18-21-34-36(37)38(31)32-22-27(17-20-33(32)39-34)25-11-4-2-5-12-25/h2-23H,1H3
• InChIKey: VJTGUXSSMSDMBB-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	7.72
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 17-(2-methylphenyl)-4,12-diphenyl-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 17-(2-methylphenyl)-4,12-diphenyl-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 123553883) is 17-(2-methylphenyl)-4,12-diphenyl-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 17-(2-methylphenyl)-4,12-diphenyl-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 17-(2-methylphenyl)-4,12-diphenyl-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 Cc1ccccc1-c1ccc2c(c1)Oc1c(-c3ccccc3)ccc3c1B2c1cc(-c2ccccc2)ccc1O3.

What is the InChIKey of 17-(2-methylphenyl)-4,12-diphenyl-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 VJTGUXSSMSDMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25BO2/c1-24-10-8-9-15-29(24)28-16-19-31-35(23-28)40-37-30(26-13-6-3-7-14-26)18-21-34-36(37)38(31)32-22-27(17-20-33(32)39-34)25-11-4-2-5-12-25/h2-23H,1H3.

What are the key properties of 17-(2-methylphenyl)-4,12-diphenyl-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?

17-(2-methylphenyl)-4,12-diphenyl-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 512.42 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2-methylphenyl)-4,12-diphenyl-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 123553883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).