5,19,25-tritert-butyl-12-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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

C60H59BN3O+ — CID 177263711

About 5,19,25-tritert-butyl-12-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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 177263711) has the molecular formula C60H59BN3O+ and a molecular weight of 848.96 g/mol. Its IUPAC name is 5,19,25-tritert-butyl-12-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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: 177263711
• Molecular Formula: C60H59BN3O+
• Molecular Weight: 848.96 g/mol
• Exact Mass: 848.47
• IUPAC Name: 5,19,25-tritert-butyl-12-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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: Cc1cccc2c3ccc(-c4cc5c6c(c4)N4c7ccc(C(C)(C)C)cc7C(C)(C)c7cc(C(C)(C)C)cc(c74)B6c4cc(C(C)(C)C)ccc4O5)cc3n3c4ccccc4[n+](C)c3c12
• InChI: InChI=1S/C60H59BN3O/c1-34-17-16-18-41-40-24-21-35(27-49(40)64-48-20-15-14-19-47(48)62(13)56(64)53(34)41)36-28-50-54-52(29-36)65-51-26-23-38(58(5,6)7)32-44(51)61(54)45-33-39(59(8,9)10)31-43-55(45)63(50)46-25-22-37(57(2,3)4)30-42(46)60(43,11)12/h14-33H,1-13H3/q+1
• InChIKey: SLSMSVONSSWRDR-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 20.76 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.96
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,19,25-tritert-butyl-12-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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 177263711) is 5,19,25-tritert-butyl-12-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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 Cc1cccc2c3ccc(-c4cc5c6c(c4)N4c7ccc(C(C)(C)C)cc7C(C)(C)c7cc(C(C)(C)C)cc(c74)B6c4cc(C(C)(C)C)ccc4O5)cc3n3c4ccccc4[n+](C)c3c12.

What is the InChIKey of 5,19,25-tritert-butyl-12-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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 SLSMSVONSSWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59BN3O/c1-34-17-16-18-41-40-24-21-35(27-49(40)64-48-20-15-14-19-47(48)62(13)56(64)53(34)41)36-28-50-54-52(29-36)65-51-26-23-38(58(5,6)7)32-44(51)61(54)45-33-39(59(8,9)10)31-43-55(45)63(50)46-25-22-37(57(2,3)4)30-42(46)60(43,11)12/h14-33H,1-13H3/q+1.

What are the key properties of 5,19,25-tritert-butyl-12-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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 848.96 g/mol, XLogP of 13.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,19,25-tritert-butyl-12-(3,21-dimethyl-14-aza-21-azoniapentacyclo[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 177263711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).