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

C41H47BN2 — CID 166014909

About 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11-trimethyl-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-trimethyl-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 166014909) has the molecular formula C41H47BN2 and a molecular weight of 578.65 g/mol. Its IUPAC name is 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11-trimethyl-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-trimethyl-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: 166014909
• Molecular Formula: C41H47BN2
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.38
• IUPAC Name: 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11-trimethyl-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)C1(C)CCCCC1(C)N3c1cccc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C41H47BN2/c1-26-23-30-37-32(24-26)42-31-25-28(39(5,6)7)17-20-33(31)43(29-18-15-27(16-19-29)38(2,3)4)34-13-12-14-35(36(34)42)44(37)41(9)22-11-10-21-40(30,41)8/h12-20,23-25H,10-11,21-22H2,1-9H3
• InChIKey: BZOOSQZIFAELGT-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	8.94
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-trimethyl-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-trimethyl-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 166014909) is 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11-trimethyl-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-trimethyl-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-trimethyl-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)C1(C)CCCCC1(C)N3c1cccc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11-trimethyl-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 BZOOSQZIFAELGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47BN2/c1-26-23-30-37-32(24-26)42-31-25-28(39(5,6)7)17-20-33(31)43(29-18-15-27(16-19-29)38(2,3)4)34-13-12-14-35(36(34)42)44(37)41(9)22-11-10-21-40(30,41)8/h12-20,23-25H,10-11,21-22H2,1-9H3.

What are the key properties of 17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11-trimethyl-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-trimethyl-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 578.65 g/mol, XLogP of 8.94, 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-trimethyl-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 166014909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).