6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene

C52H51BN2 — CID 170689957

About 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene

6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene (PubChem CID 170689957) has the molecular formula C52H51BN2 and a molecular weight of 714.81 g/mol. Its IUPAC name is 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene.

Molecular Properties

• Compound Name: 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene
• PubChem CID: 170689957
• Molecular Formula: C52H51BN2
• Molecular Weight: 714.81 g/mol
• Exact Mass: 714.41
• IUPAC Name: 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene
• SMILES: Cc1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3n1c(-c3ccccc3C)c(-c3ccccc3)c3cc(C(C)(C)C)cc-2c31
• InChI: InChI=1S/C52H51BN2/c1-30-23-38-40-26-34(51(6,7)8)28-41-45(32-18-13-12-14-19-32)49(36-20-16-15-17-31(36)2)55(47(40)41)53-42-29-35(52(9,10)11)27-39-37-25-33(50(3,4)5)21-22-43(37)54(48(39)42)44(24-30)46(38)53/h12-29H,1-11H3
• InChIKey: IYJCNJLVGCMOOQ-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.81
LogP ≤ 5	12.53
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 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene?

The IUPAC name of 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene (CID 170689957) is 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene.

What is the SMILES notation for 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene?

The canonical SMILES for 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene is Cc1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3n1c(-c3ccccc3C)c(-c3ccccc3)c3cc(C(C)(C)C)cc-2c31.

What is the InChIKey of 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene?

The InChIKey is IYJCNJLVGCMOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51BN2/c1-30-23-38-40-26-34(51(6,7)8)28-41-45(32-18-13-12-14-19-32)49(36-20-16-15-17-31(36)2)55(47(40)41)53-42-29-35(52(9,10)11)27-39-37-25-33(50(3,4)5)21-22-43(37)54(48(39)42)44(24-30)46(38)53/h12-29H,1-11H3.

What are the key properties of 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene?

6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene has a molecular weight of 714.81 g/mol, XLogP of 12.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene is sourced from PubChem (CID 170689957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).