24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C88H92BN7O — CID 170546528

About 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 170546528) has the molecular formula C88H92BN7O and a molecular weight of 1274.56 g/mol. Its IUPAC name is 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 170546528
• Molecular Formula: C88H92BN7O
• Molecular Weight: 1274.56 g/mol
• Exact Mass: 1273.75
• IUPAC Name: 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cccc(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)c3-c3cc4c5c(c3)-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)ccc3O4)n2)cc1
• InChI: InChI=1S/C88H92BN7O/c1-82(2,3)56-33-25-51(26-34-56)76-90-77(52-27-35-57(36-28-52)83(4,5)6)93-80(92-76)63-23-22-24-64(81-94-78(53-29-37-58(38-30-53)84(7,8)9)91-79(95-81)54-31-39-59(40-32-54)85(10,11)12)73(63)55-45-70-74-72(46-55)97-71-44-42-61(87(16,17)18)49-67(71)89(74)68-50-62(88(19,20)21)48-66-65-47-60(86(13,14)15)41-43-69(65)96(70)75(66)68/h22-50H,1-21H3
• InChIKey: YYGWOKNMZYYKCO-UHFFFAOYSA-N
• XLogP: 20.84
• TPSA: 91.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1274.56
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 170546528) is 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cccc(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)c3-c3cc4c5c(c3)-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)ccc3O4)n2)cc1.

What is the InChIKey of 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is YYGWOKNMZYYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H92BN7O/c1-82(2,3)56-33-25-51(26-34-56)76-90-77(52-27-35-57(36-28-52)83(4,5)6)93-80(92-76)63-23-22-24-64(81-94-78(53-29-37-58(38-30-53)84(7,8)9)91-79(95-81)54-31-39-59(40-32-54)85(10,11)12)73(63)55-45-70-74-72(46-55)97-71-44-42-61(87(16,17)18)49-67(71)89(74)68-50-62(88(19,20)21)48-66-65-47-60(86(13,14)15)41-43-69(65)96(70)75(66)68/h22-50H,1-21H3.

What are the key properties of 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 1274.56 g/mol, XLogP of 20.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 170546528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).