4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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

C135H123B3O3 — CID 159969092

About 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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

4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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 159969092) has the molecular formula C135H123B3O3 and a molecular weight of 1825.90 g/mol. Its IUPAC name is 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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: 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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: 159969092
• Molecular Formula: C135H123B3O3
• Molecular Weight: 1825.90 g/mol
• Exact Mass: 1824.98
• IUPAC Name: 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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: CC(C)(C)c1ccc2c(c1)B1c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc3C(C)(C)c3c(C(C)(C)C)ccc(c31)O2.CC(C)(C)c1ccc2c(c1)B1c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3C(C)(C)c3c(C(C)(C)C)ccc(c31)O2.Cc1ccc2c(c1)B1c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3C(C)(C)c3c(C)ccc(c31)O2
• InChI: InChI=1S/2C47H45BO.C41H33BO/c1-45(2,3)36-20-23-41-40(29-36)48-39-22-19-32(28-38(39)47(7,8)43-37(46(4,5)6)21-24-42(49-41)44(43)48)35-26-33(30-15-11-9-12-16-30)25-34(27-35)31-17-13-10-14-18-31;1-45(2,3)36-20-23-41-40(29-36)48-39-28-32(19-21-37(39)47(7,8)43-38(46(4,5)6)22-24-42(49-41)44(43)48)35-26-33(30-15-11-9-12-16-30)25-34(27-35)31-17-13-10-14-18-31;1-26-15-19-37-36(21-26)42-35-18-17-30(25-34(35)41(3,4)39-27(2)16-20-38(43-37)40(39)42)33-23-31(28-11-7-5-8-12-28)22-32(24-33)29-13-9-6-10-14-29/h2*9-29H,1-8H3;5-25H,1-4H3
• InChIKey: OEHRBLRDXQQUHN-UHFFFAOYSA-N
• XLogP: 29.65
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1825.90
LogP ≤ 5	29.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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 159969092) is 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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 CC(C)(C)c1ccc2c(c1)B1c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc3C(C)(C)c3c(C(C)(C)C)ccc(c31)O2.CC(C)(C)c1ccc2c(c1)B1c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3C(C)(C)c3c(C(C)(C)C)ccc(c31)O2.Cc1ccc2c(c1)B1c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3C(C)(C)c3c(C)ccc(c31)O2.

What is the InChIKey of 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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 OEHRBLRDXQQUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H45BO.C41H33BO/c1-45(2,3)36-20-23-41-40(29-36)48-39-22-19-32(28-38(39)47(7,8)43-37(46(4,5)6)21-24-42(49-41)44(43)48)35-26-33(30-15-11-9-12-16-30)25-34(27-35)31-17-13-10-14-18-31;1-45(2,3)36-20-23-41-40(29-36)48-39-28-32(19-21-37(39)47(7,8)43-38(46(4,5)6)22-24-42(49-41)44(43)48)35-26-33(30-15-11-9-12-16-30)25-34(27-35)31-17-13-10-14-18-31;1-26-15-19-37-36(21-26)42-35-18-17-30(25-34(35)41(3,4)39-27(2)16-20-38(43-37)40(39)42)33-23-31(28-11-7-5-8-12-28)22-32(24-33)29-13-9-6-10-14-29/h2*9-29H,1-8H3;5-25H,1-4H3.

What are the key properties of 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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?

4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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 1825.90 g/mol, XLogP of 29.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-ditert-butyl-17-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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;4,12-ditert-butyl-18-(3,5-diphenylphenyl)-14,14-dimethyl-8-oxa-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-(3,5-diphenylphenyl)-4,12,14,14-tetramethyl-8-oxa-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 159969092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).