11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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

C56H48BNO — CID 169038349

About 11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 169038349) has the molecular formula C56H48BNO and a molecular weight of 761.82 g/mol. Its IUPAC name is 11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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: 169038349
• Molecular Formula: C56H48BNO
• Molecular Weight: 761.82 g/mol
• Exact Mass: 761.38
• IUPAC Name: 11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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: Cc1cc(C)cc(-c2ccc3c(c2)Oc2cc(C(C)(C)C)cc4c2B3c2ccc(-c3cc(C)cc(C)c3)cc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)c1
• InChI: InChI=1S/C56H48BNO/c1-35-25-36(2)28-43(27-35)41-21-23-48-50(31-41)58(55-46(39-15-10-8-11-16-39)19-14-20-47(55)40-17-12-9-13-18-40)51-33-45(56(5,6)7)34-53-54(51)57(48)49-24-22-42(32-52(49)59-53)44-29-37(3)26-38(4)30-44/h8-34H,1-7H3
• InChIKey: MAFDNKDVBPEWLU-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.82
LogP ≤ 5	13.29
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-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 169038349) is 11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 Cc1cc(C)cc(-c2ccc3c(c2)Oc2cc(C(C)(C)C)cc4c2B3c2ccc(-c3cc(C)cc(C)c3)cc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 MAFDNKDVBPEWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48BNO/c1-35-25-36(2)28-43(27-35)41-21-23-48-50(31-41)58(55-46(39-15-10-8-11-16-39)19-14-20-47(55)40-17-12-9-13-18-40)51-33-45(56(5,6)7)34-53-54(51)57(48)49-24-22-42(32-52(49)59-53)44-29-37(3)26-38(4)30-44/h8-34H,1-7H3.

What are the key properties of 11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 761.82 g/mol, XLogP of 13.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 169038349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).