11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine

C82H89BN4O — CID 164841995

About 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine

11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine (PubChem CID 164841995) has the molecular formula C82H89BN4O and a molecular weight of 1157.45 g/mol. Its IUPAC name is 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine.

Molecular Properties

• Compound Name: 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine
• PubChem CID: 164841995
• Molecular Formula: C82H89BN4O
• Molecular Weight: 1157.45 g/mol
• Exact Mass: 1156.71
• IUPAC Name: 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cc(C(C)(C)C)cc3c2N4C2(C)CCCCC32C)cc1
• InChI: InChI=1S/C82H89BN4O/c1-76(2,3)52-27-35-57(36-28-52)84(58-37-29-53(30-38-58)77(4,5)6)61-43-44-66-69(49-61)86(68-25-22-24-64-63-23-18-19-26-72(63)88-75(64)68)70-50-62(85(59-39-31-54(32-40-59)78(7,8)9)60-41-33-55(34-42-60)79(10,11)12)51-71-73(70)83(66)67-48-56(80(13,14)15)47-65-74(67)87(71)82(17)46-21-20-45-81(65,82)16/h18-19,22-44,47-51H,20-21,45-46H2,1-17H3
• InChIKey: BTUOFNXWKVSTCB-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.45
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine?

The IUPAC name of 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine (CID 164841995) is 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine.

What is the SMILES notation for 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine?

The canonical SMILES for 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cc(C(C)(C)C)cc3c2N4C2(C)CCCCC32C)cc1.

What is the InChIKey of 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine?

The InChIKey is BTUOFNXWKVSTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H89BN4O/c1-76(2,3)52-27-35-57(36-28-52)84(58-37-29-53(30-38-58)77(4,5)6)61-43-44-66-69(49-61)86(68-25-22-24-64-63-23-18-19-26-72(63)88-75(64)68)70-50-62(85(59-39-31-54(32-40-59)78(7,8)9)60-41-33-55(34-42-60)79(10,11)12)51-71-73(70)83(66)67-48-56(80(13,14)15)47-65-74(67)87(71)82(17)46-21-20-45-81(65,82)16/h18-19,22-44,47-51H,20-21,45-46H2,1-17H3.

What are the key properties of 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine?

11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine has a molecular weight of 1157.45 g/mol, XLogP of 21.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine is sourced from PubChem (CID 164841995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).