14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

C66H77BN2 — CID 167392817

About 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (PubChem CID 167392817) has the molecular formula C66H77BN2 and a molecular weight of 909.17 g/mol. Its IUPAC name is 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• PubChem CID: 167392817
• Molecular Formula: C66H77BN2
• Molecular Weight: 909.17 g/mol
• Exact Mass: 908.62
• IUPAC Name: 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C66H77BN2/c1-59(2,3)39-31-55-58-56(32-39)69(52-24-20-23-44-57(52)41-21-18-19-22-42(41)66(44,16)17)54-37-49-47(64(12,13)38-65(49,14)15)35-51(54)67(58)50-34-46-48(63(10,11)30-29-62(46,8)9)36-53(50)68(55)40-25-26-43-45(33-40)61(6,7)28-27-60(43,4)5/h18-26,31-37H,27-30,38H2,1-17H3
• InChIKey: FTDWOEMLMNVRCW-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.17
LogP ≤ 5	16.03
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 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The IUPAC name of 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (CID 167392817) is 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

What is the SMILES notation for 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The canonical SMILES for 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The InChIKey is FTDWOEMLMNVRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77BN2/c1-59(2,3)39-31-55-58-56(32-39)69(52-24-20-23-44-57(52)41-21-18-19-22-42(41)66(44,16)17)54-37-49-47(64(12,13)38-65(49,14)15)35-51(54)67(58)50-34-46-48(63(10,11)30-29-62(46,8)9)36-53(50)68(55)40-25-26-43-45(33-40)61(6,7)28-27-60(43,4)5/h18-26,31-37H,27-30,38H2,1-17H3.

What are the key properties of 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene has a molecular weight of 909.17 g/mol, XLogP of 16.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-11-(9,9-dimethylfluoren-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is sourced from PubChem (CID 167392817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).