5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene

C71H81BN2 — CID 167391378

About 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene

5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene (PubChem CID 167391378) has the molecular formula C71H81BN2 and a molecular weight of 976.27 g/mol. Its IUPAC name is 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene
• PubChem CID: 167391378
• Molecular Formula: C71H81BN2
• Molecular Weight: 976.27 g/mol
• Exact Mass: 975.67
• IUPAC Name: 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene
• SMILES: [2H]C([2H])([2H])Cc1cc2c3c(c1)N(c1ccc(C(C)(C)c4ccccc4)cc1-c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C71H81BN2/c1-17-45-35-62-64-63(36-45)74(59-40-53-50(34-44(59)2)65(3,4)30-32-67(53,7)8)61-41-54-51(66(5,6)31-33-68(54,9)10)38-56(61)72(64)57-39-52-55(70(13,14)43-69(52,11)12)42-60(57)73(62)58-29-28-48(37-49(58)46-24-20-18-21-25-46)71(15,16)47-26-22-19-23-27-47/h18-29,34-42H,17,30-33,43H2,1-16H3/i1D3
• InChIKey: XSFCIJZSZUHSCX-FIBGUPNXSA-N
• XLogP: 17.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.27
LogP ≤ 5	17.29
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 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene?

The IUPAC name of 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene (CID 167391378) is 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene.

What is the SMILES notation for 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene?

The canonical SMILES for 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene is [2H]C([2H])([2H])Cc1cc2c3c(c1)N(c1ccc(C(C)(C)c4ccccc4)cc1-c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene?

The InChIKey is XSFCIJZSZUHSCX-FIBGUPNXSA-N. The full InChI is InChI=1S/C71H81BN2/c1-17-45-35-62-64-63(36-45)74(59-40-53-50(34-44(59)2)65(3,4)30-32-67(53,7)8)61-41-54-51(66(5,6)31-33-68(54,9)10)38-56(61)72(64)57-39-52-55(70(13,14)43-69(52,11)12)42-60(57)73(62)58-29-28-48(37-49(58)46-24-20-18-21-25-46)71(15,16)47-26-22-19-23-27-47/h18-29,34-42H,17,30-33,43H2,1-16H3/i1D3.

What are the key properties of 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene?

5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene has a molecular weight of 976.27 g/mol, XLogP of 17.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-[2-phenyl-4-(2-phenylpropan-2-yl)phenyl]-14-(2,2,2-trideuterioethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene is sourced from PubChem (CID 167391378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).