17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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

C42H49BN2 — CID 166015121

About 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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

17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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 (PubChem CID 166015121) has the molecular formula C42H49BN2 and a molecular weight of 592.68 g/mol. Its IUPAC name is 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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.

Molecular Properties

• Compound Name: 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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
• PubChem CID: 166015121
• Molecular Formula: C42H49BN2
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.40
• IUPAC Name: 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C)cc4C4(C)CCCCC14C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C42H49BN2/c1-26-21-31-38-33(22-26)43-32-25-29(40(6,7)8)15-18-34(32)44(30-16-13-28(14-17-30)39(3,4)5)35-23-27(2)24-36(37(35)43)45(38)42(10)20-12-11-19-41(31,42)9/h13-18,21-25H,11-12,19-20H2,1-10H3
• InChIKey: UDDPNQRAIRDUDA-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	9.25
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-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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?

The IUPAC name of 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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 (CID 166015121) is 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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.

What is the SMILES notation for 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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?

The canonical SMILES for 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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 is Cc1cc2c3c(c1)N1c4c(cc(C)cc4C4(C)CCCCC14C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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?

The InChIKey is UDDPNQRAIRDUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49BN2/c1-26-21-31-38-33(22-26)43-32-25-29(40(6,7)8)15-18-34(32)44(30-16-13-28(14-17-30)39(3,4)5)35-23-27(2)24-36(37(35)43)45(38)42(10)20-12-11-19-41(31,42)9/h13-18,21-25H,11-12,19-20H2,1-10H3.

What are the key properties of 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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?

17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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 has a molecular weight of 592.68 g/mol, XLogP of 9.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-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 is sourced from PubChem (CID 166015121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).