5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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

C105H77BN4 — CID 168836767

About 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 168836767) has the molecular formula C105H77BN4 and a molecular weight of 1405.61 g/mol. Its IUPAC name is 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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: 168836767
• Molecular Formula: C105H77BN4
• Molecular Weight: 1405.61 g/mol
• Exact Mass: 1404.62
• IUPAC Name: 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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: c1ccc(-c2cc(-c3ccccc3)c(N3c4cc(N5C6CC7CC(C6)CC5C7)ccc4B4c5ccc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)cc5N(c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C105H77BN4/c1-10-28-71(29-11-1)80-46-52-97-93(59-80)94-60-81(72-30-12-2-13-31-72)47-53-98(94)108(97)86-49-51-96-100(68-86)110(105-91(78-42-24-8-25-43-78)63-83(74-34-16-4-17-35-74)64-92(105)79-44-26-9-27-45-79)102-66-84(75-36-18-5-19-37-75)65-101-103(102)106(96)95-50-48-85(107-87-55-69-54-70(57-87)58-88(107)56-69)67-99(95)109(101)104-89(76-38-20-6-21-39-76)61-82(73-32-14-3-15-33-73)62-90(104)77-40-22-7-23-41-77/h1-53,59-70,87-88H,54-58H2
• InChIKey: IVJVOUKYZNHMGD-UHFFFAOYSA-N
• XLogP: 25.64
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1405.61
LogP ≤ 5	25.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 168836767) is 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 c1ccc(-c2cc(-c3ccccc3)c(N3c4cc(N5C6CC7CC(C6)CC5C7)ccc4B4c5ccc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)cc5N(c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 IVJVOUKYZNHMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H77BN4/c1-10-28-71(29-11-1)80-46-52-97-93(59-80)94-60-81(72-30-12-2-13-31-72)47-53-98(94)108(97)86-49-51-96-100(68-86)110(105-91(78-42-24-8-25-43-78)63-83(74-34-16-4-17-35-74)64-92(105)79-44-26-9-27-45-79)102-66-84(75-36-18-5-19-37-75)65-101-103(102)106(96)95-50-48-85(107-87-55-69-54-70(57-87)58-88(107)56-69)67-99(95)109(101)104-89(76-38-20-6-21-39-76)61-82(73-32-14-3-15-33-73)62-90(104)77-40-22-7-23-41-77/h1-53,59-70,87-88H,54-58H2.

What are the key properties of 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 1405.61 g/mol, XLogP of 25.64, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 168836767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).