11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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

C67H79BN2 — CID 167393748

About 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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

11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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 167393748) has the molecular formula C67H79BN2 and a molecular weight of 926.21 g/mol. Its IUPAC name is 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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: 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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: 167393748
• Molecular Formula: C67H79BN2
• Molecular Weight: 926.21 g/mol
• Exact Mass: 925.65
• IUPAC Name: 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)c4c1C(C)(C)c1ccccc1-4)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/C67H79BN2/c1-39-31-55-59-56(32-39)70(52-26-25-44(60(2,3)4)57-41-21-19-20-22-42(41)67(17,18)58(52)57)54-37-49-47(65(13,14)38-66(49,15)16)35-51(54)68(59)50-34-46-48(64(11,12)30-29-63(46,9)10)36-53(50)69(55)40-23-24-43-45(33-40)62(7,8)28-27-61(43,5)6/h19-26,31-37H,27-30,38H2,1-18H3/i1D3
• InChIKey: HHDSNIWWDBVSNM-FIBGUPNXSA-N
• XLogP: 16.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.21
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 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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 167393748) is 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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 [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)c4c1C(C)(C)c1ccccc1-4)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 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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 HHDSNIWWDBVSNM-FIBGUPNXSA-N. The full InChI is InChI=1S/C67H79BN2/c1-39-31-55-59-56(32-39)70(52-26-25-44(60(2,3)4)57-41-21-19-20-22-42(41)67(17,18)58(52)57)54-37-49-47(65(13,14)38-66(49,15)16)35-51(54)68(59)50-34-46-48(64(11,12)30-29-63(46,9)10)36-53(50)69(55)40-23-24-43-45(33-40)62(7,8)28-27-61(43,5)6/h19-26,31-37H,27-30,38H2,1-18H3/i1D3.

What are the key properties of 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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?

11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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 926.21 g/mol, XLogP of 16.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-9,9-dimethylfluoren-1-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-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 167393748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).