5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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

C76H62BN3 — CID 174082821

About 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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

5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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 174082821) has the molecular formula C76H62BN3 and a molecular weight of 1028.17 g/mol. Its IUPAC name is 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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: 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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: 174082821
• Molecular Formula: C76H62BN3
• Molecular Weight: 1028.17 g/mol
• Exact Mass: 1027.50
• IUPAC Name: 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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: CC1CC2CC(C)N(c3ccc4c(c3)N(c3c(-c5ccccc5)cccc3-c3ccccc3)c3cc(-c5ccccc5)cc5c3B4c3ccc(-c4ccccc4)cc3N5c3c(-c4ccccc4)cccc3-c3ccccc3)C(C1)C2
• InChI: InChI=1S/C76H62BN3/c1-51-43-53-45-52(2)78(63(44-51)46-53)62-40-42-69-71(50-62)80(76-66(58-31-17-7-18-32-58)37-22-38-67(76)59-33-19-8-20-34-59)73-49-61(55-25-11-4-12-26-55)48-72-74(73)77(69)68-41-39-60(54-23-9-3-10-24-54)47-70(68)79(72)75-64(56-27-13-5-14-28-56)35-21-36-65(75)57-29-15-6-16-30-57/h3-42,47-53,63H,43-46H2,1-2H3
• InChIKey: NKTBWWOHZKFIKV-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.17
LogP ≤ 5	18.17
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 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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 174082821) is 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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 CC1CC2CC(C)N(c3ccc4c(c3)N(c3c(-c5ccccc5)cccc3-c3ccccc3)c3cc(-c5ccccc5)cc5c3B4c3ccc(-c4ccccc4)cc3N5c3c(-c4ccccc4)cccc3-c3ccccc3)C(C1)C2.

What is the InChIKey of 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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 NKTBWWOHZKFIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H62BN3/c1-51-43-53-45-52(2)78(63(44-51)46-53)62-40-42-69-71(50-62)80(76-66(58-31-17-7-18-32-58)37-22-38-67(76)59-33-19-8-20-34-59)73-49-61(55-25-11-4-12-26-55)48-72-74(73)77(69)68-41-39-60(54-23-9-3-10-24-54)47-70(68)79(72)75-64(56-27-13-5-14-28-56)35-21-36-65(75)57-29-15-6-16-30-57/h3-42,47-53,63H,43-46H2,1-2H3.

What are the key properties of 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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?

5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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 1028.17 g/mol, XLogP of 18.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-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 174082821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).