5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene

C58H54BN3O — CID 177263689

About 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene

5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene (PubChem CID 177263689) has the molecular formula C58H54BN3O and a molecular weight of 819.90 g/mol. Its IUPAC name is 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene
• PubChem CID: 177263689
• Molecular Formula: C58H54BN3O
• Molecular Weight: 819.90 g/mol
• Exact Mass: 819.44
• IUPAC Name: 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)cc4c3N(c3ccc(C(C)(C)C)cc3C4(C)C)c3cc(-c4ccc5c6ccccc6c6nc7ccccc7n6c5c4)cc(c31)O2
• InChI: InChI=1S/C58H54BN3O/c1-55(2,3)35-21-24-46-41(29-35)58(10,11)42-30-37(57(7,8)9)32-44-53(42)61(46)49-27-34(28-51-52(49)59(44)43-31-36(56(4,5)6)22-25-50(43)63-51)33-20-23-39-38-16-12-13-17-40(38)54-60-45-18-14-15-19-47(45)62(54)48(39)26-33/h12-32H,1-11H3
• InChIKey: YCDWFMNPDTVRAM-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 29.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.90
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The IUPAC name of 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene (CID 177263689) is 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene.

What is the SMILES notation for 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The canonical SMILES for 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)cc4c3N(c3ccc(C(C)(C)C)cc3C4(C)C)c3cc(-c4ccc5c6ccccc6c6nc7ccccc7n6c5c4)cc(c31)O2.

What is the InChIKey of 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The InChIKey is YCDWFMNPDTVRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54BN3O/c1-55(2,3)35-21-24-46-41(29-35)58(10,11)42-30-37(57(7,8)9)32-44-53(42)61(46)49-27-34(28-51-52(49)59(44)43-31-36(56(4,5)6)22-25-50(43)63-51)33-20-23-39-38-16-12-13-17-40(38)54-60-45-18-14-15-19-47(45)62(54)48(39)26-33/h12-32H,1-11H3.

What are the key properties of 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene has a molecular weight of 819.90 g/mol, XLogP of 13.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,19,25-tritert-butyl-12-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 177263689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).