12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine

C83H96BN3 — CID 167392962

About 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine

12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine (PubChem CID 167392962) has the molecular formula C83H96BN3 and a molecular weight of 1146.51 g/mol. Its IUPAC name is 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine.

Molecular Properties

• Compound Name: 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine
• PubChem CID: 167392962
• Molecular Formula: C83H96BN3
• Molecular Weight: 1146.51 g/mol
• Exact Mass: 1145.77
• IUPAC Name: 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine
• SMILES: CC(C)(C)c1ccc2c(c1)C(C)(C)c1c(C(C)(C)C)ccc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6ccc8c(c6)C(C)(C)CCC8(C)C)c6cc(N(c8ccccc8)c8ccccc8)cc3c64)C(C)(C)CCC7(C)C)C(C)(C)CCC5(C)C)c1-2
• InChI: InChI=1S/C83H96BN3/c1-75(2,3)51-31-33-56-59(43-51)83(19,20)73-58(76(4,5)6)35-36-67(72(56)73)87-69-50-64-62(80(13,14)40-42-82(64,17)18)48-66(69)84-65-47-61-63(81(15,16)41-39-79(61,11)12)49-68(65)86(54-32-34-57-60(44-54)78(9,10)38-37-77(57,7)8)70-45-55(46-71(87)74(70)84)85(52-27-23-21-24-28-52)53-29-25-22-26-30-53/h21-36,43-50H,37-42H2,1-20H3
• InChIKey: XVJYHWPTSWTILA-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.51
LogP ≤ 5	21.19
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 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The IUPAC name of 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine (CID 167392962) is 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine.

What is the SMILES notation for 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The canonical SMILES for 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine is CC(C)(C)c1ccc2c(c1)C(C)(C)c1c(C(C)(C)C)ccc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6ccc8c(c6)C(C)(C)CCC8(C)C)c6cc(N(c8ccccc8)c8ccccc8)cc3c64)C(C)(C)CCC7(C)C)C(C)(C)CCC5(C)C)c1-2.

What is the InChIKey of 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The InChIKey is XVJYHWPTSWTILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H96BN3/c1-75(2,3)51-31-33-56-59(43-51)83(19,20)73-58(76(4,5)6)35-36-67(72(56)73)87-69-50-64-62(80(13,14)40-42-82(64,17)18)48-66(69)84-65-47-61-63(81(15,16)41-39-79(61,11)12)49-68(65)86(54-32-34-57-60(44-54)78(9,10)38-37-77(57,7)8)70-45-55(46-71(87)74(70)84)85(52-27-23-21-24-28-52)53-29-25-22-26-30-53/h21-36,43-50H,37-42H2,1-20H3.

What are the key properties of 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine has a molecular weight of 1146.51 g/mol, XLogP of 21.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine is sourced from PubChem (CID 167392962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).