15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene

C67H79BN2 — CID 167392243

About 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene

15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene (PubChem CID 167392243) has the molecular formula C67H79BN2 and a molecular weight of 923.19 g/mol. Its IUPAC name is 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene
• PubChem CID: 167392243
• Molecular Formula: C67H79BN2
• Molecular Weight: 923.19 g/mol
• Exact Mass: 922.63
• IUPAC Name: 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5cccc7c5-c5ccccc5C7(C)C)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C67H79BN2/c1-39-30-44-49(66(15,16)38-65(44,13)14)35-53(39)70-55-37-48-46(62(7,8)27-29-64(48,11)12)34-51(55)68-50-33-45-47(63(9,10)28-26-61(45,5)6)36-54(50)69(56-31-40(60(2,3)4)32-57(70)59(56)68)52-25-21-24-43-58(52)41-22-19-20-23-42(41)67(43,17)18/h19-25,30-37H,26-29,38H2,1-18H3
• InChIKey: KALYEKIZGYQLPC-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.19
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene?

The IUPAC name of 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene (CID 167392243) is 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene.

What is the SMILES notation for 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene?

The canonical SMILES for 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5cccc7c5-c5ccccc5C7(C)C)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene?

The InChIKey is KALYEKIZGYQLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H79BN2/c1-39-30-44-49(66(15,16)38-65(44,13)14)35-53(39)70-55-37-48-46(62(7,8)27-29-64(48,11)12)34-51(55)68-50-33-45-47(63(9,10)28-26-61(45,5)6)36-54(50)69(56-31-40(60(2,3)4)32-57(70)59(56)68)52-25-21-24-43-58(52)41-22-19-20-23-42(41)67(43,17)18/h19-25,30-37H,26-29,38H2,1-18H3.

What are the key properties of 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene?

15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene has a molecular weight of 923.19 g/mol, XLogP of 16.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(29),14,16,19,21(26),27-nonaene is sourced from PubChem (CID 167392243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).