17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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

C66H79BN2 — CID 167391302

About 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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

17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 167391302) has the molecular formula C66H79BN2 and a molecular weight of 914.20 g/mol. Its IUPAC name is 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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: 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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: 167391302
• Molecular Formula: C66H79BN2
• Molecular Weight: 914.20 g/mol
• Exact Mass: 913.65
• IUPAC Name: 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C66H79BN2/c1-18-41-31-57-59-58(32-41)69(54-36-48-45(30-40(54)2)61(6,7)26-28-63(48,10)11)56-38-50-47(65(14,15)39-66(50,16)17)35-52(56)67(59)51-34-46-49(64(12,13)29-27-62(46,8)9)37-55(51)68(57)53-25-24-43(60(3,4)5)33-44(53)42-22-20-19-21-23-42/h19-25,30-38H,18,26-29,39H2,1-17H3/i1D3
• InChIKey: DAQPYGQLCNXSGC-FIBGUPNXSA-N
• XLogP: 16.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.20
LogP ≤ 5	16.26
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 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 167391302) is 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 DAQPYGQLCNXSGC-FIBGUPNXSA-N. The full InChI is InChI=1S/C66H79BN2/c1-18-41-31-57-59-58(32-41)69(54-36-48-45(30-40(54)2)61(6,7)26-28-63(48,10)11)56-38-50-47(65(14,15)39-66(50,16)17)35-52(56)67(59)51-34-46-49(64(12,13)29-27-62(46,8)9)37-55(51)68(57)53-25-24-43(60(3,4)5)33-44(53)42-22-20-19-21-23-42/h19-25,30-38H,18,26-29,39H2,1-17H3/i1D3.

What are the key properties of 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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?

17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 914.20 g/mol, XLogP of 16.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 167391302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).