14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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

C57H50BNO — CID 149366469

About 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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

14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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 149366469) has the molecular formula C57H50BNO and a molecular weight of 775.85 g/mol. Its IUPAC name is 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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: 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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: 149366469
• Molecular Formula: C57H50BNO
• Molecular Weight: 775.85 g/mol
• Exact Mass: 775.40
• IUPAC Name: 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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: Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1O2
• InChI: InChI=1S/C57H50BNO/c1-37-29-52-55-54(30-37)60-53-28-25-43(40-21-15-10-16-22-40)35-49(53)58(55)48-34-42(39-19-13-9-14-20-39)24-27-51(48)59(52)50-26-23-41(38-17-11-8-12-18-38)33-47(50)44-31-45(56(2,3)4)36-46(32-44)57(5,6)7/h8-36H,1-7H3
• InChIKey: YIYJDNUCRSITMF-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.85
LogP ≤ 5	13.66
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 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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 149366469) is 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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 Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1O2.

What is the InChIKey of 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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 YIYJDNUCRSITMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50BNO/c1-37-29-52-55-54(30-37)60-53-28-25-43(40-21-15-10-16-22-40)35-49(53)58(55)48-34-42(39-19-13-9-14-20-39)24-27-51(48)59(52)50-26-23-41(38-17-11-8-12-18-38)33-47(50)44-31-45(56(2,3)4)36-46(32-44)57(5,6)7/h8-36H,1-7H3.

What are the key properties of 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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?

14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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 775.85 g/mol, XLogP of 13.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-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 149366469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).