6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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

C63H73BN2 — CID 170689789

About 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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

6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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 170689789) has the molecular formula C63H73BN2 and a molecular weight of 869.10 g/mol. Its IUPAC name is 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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: 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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: 170689789
• Molecular Formula: C63H73BN2
• Molecular Weight: 869.10 g/mol
• Exact Mass: 868.59
• IUPAC Name: 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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: Cc1ccc(C(C)(C)C)cc1-c1c(-c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc3c2n1B1c2c-3cc(C(C)(C)C)cc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C63H73BN2/c1-36-20-23-39(59(5,6)7)28-44(36)57-53(37-21-24-38(25-22-37)58(2,3)4)49-33-41(61(11,12)13)31-48-46-30-43(63(17,18)19)35-52-54(46)64(66(57)55(48)49)50-34-42(62(14,15)16)32-47-45-29-40(60(8,9)10)26-27-51(45)65(52)56(47)50/h20-35H,1-19H3
• InChIKey: PNDCBRZMOFKRIZ-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.10
LogP ≤ 5	16.11
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 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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 170689789) is 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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 Cc1ccc(C(C)(C)C)cc1-c1c(-c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc3c2n1B1c2c-3cc(C(C)(C)C)cc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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 PNDCBRZMOFKRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H73BN2/c1-36-20-23-39(59(5,6)7)28-44(36)57-53(37-21-24-38(25-22-37)58(2,3)4)49-33-41(61(11,12)13)31-48-46-30-43(63(17,18)19)35-52-54(46)64(66(57)55(48)49)50-34-42(62(14,15)16)32-47-45-29-40(60(8,9)10)26-27-51(45)65(52)56(47)50/h20-35H,1-19H3.

What are the key properties of 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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?

6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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 869.10 g/mol, XLogP of 16.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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 170689789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).