5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene

C70H79BN2 — CID 167394617

About 5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene

5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene (PubChem CID 167394617) has the molecular formula C70H79BN2 and a molecular weight of 962.25 g/mol. Its IUPAC name is 5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene
• PubChem CID: 167394617
• Molecular Formula: C70H79BN2
• Molecular Weight: 962.25 g/mol
• Exact Mass: 961.65
• IUPAC Name: 5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),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)CC2(C)C)C(C)(C)CC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C70H79BN2/c1-17-44-33-61-63-62(34-44)73(58-38-53-49(32-43(58)2)66(7,8)41-68(53,11)12)60-40-54-51(67(9,10)42-69(54,13)14)37-56(60)71(63)55-36-50-52(65(5,6)31-30-64(50,3)4)39-59(55)72(61)57-29-28-47(35-48(57)45-24-20-18-21-25-45)70(15,16)46-26-22-19-23-27-46/h18-29,32-40H,17,30-31,41-42H2,1-16H3/i1D3
• InChIKey: HMCGKAINOCEICD-FIBGUPNXSA-N
• XLogP: 16.90
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.25
LogP ≤ 5	16.90
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-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene?

The IUPAC name of 5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene (CID 167394617) is 5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene.

What is the SMILES notation for 5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene?

The canonical SMILES for 5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),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)CC2(C)C)C(C)(C)CC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene?

The InChIKey is HMCGKAINOCEICD-FIBGUPNXSA-N. The full InChI is InChI=1S/C70H79BN2/c1-17-44-33-61-63-62(34-44)73(58-38-53-49(32-43(58)2)66(7,8)41-68(53,11)12)60-40-54-51(67(9,10)42-69(54,13)14)37-56(60)71(63)55-36-50-52(65(5,6)31-30-64(50,3)4)39-59(55)72(61)57-29-28-47(35-48(57)45-24-20-18-21-25-45)70(15,16)46-26-22-19-23-27-46/h18-29,32-40H,17,30-31,41-42H2,1-16H3/i1D3.

What are the key properties of 5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene?

5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene has a molecular weight of 962.25 g/mol, XLogP of 16.90, 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-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-17-[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),9,12,14,16(28),18,20(25),26-nonaene is sourced from PubChem (CID 167394617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).