18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine

C78H72BN3 — CID 166497650

About 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine

18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine (PubChem CID 166497650) has the molecular formula C78H72BN3 and a molecular weight of 1062.27 g/mol. Its IUPAC name is 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine
• PubChem CID: 166497650
• Molecular Formula: C78H72BN3
• Molecular Weight: 1062.27 g/mol
• Exact Mass: 1061.58
• IUPAC Name: 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C78H72BN3/c1-51-44-71-73-72(45-51)82(57-35-38-62-64(47-57)75(4,5)41-40-74(62,2)3)70-50-66-65(76(6,7)42-43-77(66,8)9)49-68(70)79(73)67-39-36-58(80(54-28-18-12-19-29-54)55-30-20-13-21-31-55)48-69(67)81(71)56-34-37-60-59-32-22-23-33-61(59)78(63(60)46-56,52-24-14-10-15-25-52)53-26-16-11-17-27-53/h10-39,44-50H,40-43H2,1-9H3
• InChIKey: STCVDGJHHGHDKW-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.27
LogP ≤ 5	18.61
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 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The IUPAC name of 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine (CID 166497650) is 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The canonical SMILES for 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2)C(C)(C)CCC4(C)C.

What is the InChIKey of 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The InChIKey is STCVDGJHHGHDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H72BN3/c1-51-44-71-73-72(45-51)82(57-35-38-62-64(47-57)75(4,5)41-40-74(62,2)3)70-50-66-65(76(6,7)42-43-77(66,8)9)49-68(70)79(73)67-39-36-58(80(54-28-18-12-19-29-54)55-30-20-13-21-31-55)48-69(67)81(71)56-34-37-60-59-32-22-23-33-61(59)78(63(60)46-56,52-24-14-10-15-25-52)53-26-16-11-17-27-53/h10-39,44-50H,40-43H2,1-9H3.

What are the key properties of 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine has a molecular weight of 1062.27 g/mol, XLogP of 18.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 166497650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).