21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C64H67BN2O — CID 167384352

About 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 167384352) has the molecular formula C64H67BN2O and a molecular weight of 899.11 g/mol. Its IUPAC name is 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167384352
• Molecular Formula: C64H67BN2O
• Molecular Weight: 899.11 g/mol
• Exact Mass: 898.58
• IUPAC Name: 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: [2H]c1cc(C(C)(C)c2ccc3c(c2)B2c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc(c42)N3c2ccc(C(C)(C)C)cc2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])C(C)(C)CCC6(C)C)cc([2H])c1[2H]
• InChI: InChI=1S/C64H67BN2O/c1-40-34-54-57-55(35-40)67(52-30-26-44(61(5,6)7)36-47(52)41-20-16-14-17-21-41)53-31-27-45(64(12,13)43-22-18-15-19-23-43)37-51(53)65(57)59-58(66(54)46-28-24-42(25-29-46)60(2,3)4)48-38-49-50(39-56(48)68-59)63(10,11)33-32-62(49,8)9/h14-31,34-39H,32-33H2,1-13H3/i14D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: LBLZZBHBIKUFMJ-RUKOUKBLSA-N
• XLogP: 15.76
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.11
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 167384352) is 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is [2H]c1cc(C(C)(C)c2ccc3c(c2)B2c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc(c42)N3c2ccc(C(C)(C)C)cc2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])C(C)(C)CCC6(C)C)cc([2H])c1[2H].

What is the InChIKey of 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is LBLZZBHBIKUFMJ-RUKOUKBLSA-N. The full InChI is InChI=1S/C64H67BN2O/c1-40-34-54-57-55(35-40)67(52-30-26-44(61(5,6)7)36-47(52)41-20-16-14-17-21-41)53-31-27-45(64(12,13)43-22-18-15-19-23-43)37-51(53)65(57)59-58(66(54)46-28-24-42(25-29-46)60(2,3)4)48-38-49-50(39-56(48)68-59)63(10,11)33-32-62(49,8)9/h14-31,34-39H,32-33H2,1-13H3/i14D,15D,16D,17D,18D,19D,20D,21D.

What are the key properties of 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 899.11 g/mol, XLogP of 15.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-25-[2-(3,4,5-trideuteriophenyl)propan-2-yl]-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167384352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).