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

C93H69BN4 — CID 168836887

About 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 168836887) has the molecular formula C93H69BN4 and a molecular weight of 1253.41 g/mol. Its IUPAC name is 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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: 168836887
• Molecular Formula: C93H69BN4
• Molecular Weight: 1253.41 g/mol
• Exact Mass: 1252.56
• IUPAC Name: 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)ccc2B4c2ccc(N4C5CC6CC(C5)CC4C6)cc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C93H69BN4/c1-8-24-63(25-9-1)70-42-48-85-81(55-70)82-56-71(64-26-10-2-11-27-64)43-49-86(82)96(85)74-45-47-84-88(60-74)98(93-79(68-34-18-6-19-35-68)40-23-41-80(93)69-36-20-7-21-37-69)90-58-72(65-28-12-3-13-29-65)57-89-91(90)94(84)83-46-44-73(95-75-51-61-50-62(53-75)54-76(95)52-61)59-87(83)97(89)92-77(66-30-14-4-15-31-66)38-22-39-78(92)67-32-16-5-17-33-67/h1-49,55-62,75-76H,50-54H2
• InChIKey: HQBINFNMZDIKBY-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.41
LogP ≤ 5	22.30
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)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 168836887) is 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)ccc2B4c2ccc(N4C5CC6CC(C5)CC4C6)cc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 HQBINFNMZDIKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H69BN4/c1-8-24-63(25-9-1)70-42-48-85-81(55-70)82-56-71(64-26-10-2-11-27-64)43-49-86(82)96(85)74-45-47-84-88(60-74)98(93-79(68-34-18-6-19-35-68)40-23-41-80(93)69-36-20-7-21-37-69)90-58-72(65-28-12-3-13-29-65)57-89-91(90)94(84)83-46-44-73(95-75-51-61-50-62(53-75)54-76(95)52-61)59-87(83)97(89)92-77(66-30-14-4-15-31-66)38-22-39-78(92)67-32-16-5-17-33-67/h1-49,55-62,75-76H,50-54H2.

What are the key properties of 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 1253.41 g/mol, XLogP of 22.30, 11 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)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 168836887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).