26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene

C54H48BNO2S — CID 177253697

About 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene

26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene (PubChem CID 177253697) has the molecular formula C54H48BNO2S and a molecular weight of 785.86 g/mol. Its IUPAC name is 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene.

Molecular Properties

• Compound Name: 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene
• PubChem CID: 177253697
• Molecular Formula: C54H48BNO2S
• Molecular Weight: 785.86 g/mol
• Exact Mass: 785.35
• IUPAC Name: 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-n4c5c(c6ccc7c8c(sc7c64)-c4ccccc4C8(C)C)C(C)(C)c4ccccc4-5)cc(c31)O2
• InChI: InChI=1S/C54H48BNO2S/c1-51(2,3)29-19-23-40-38(25-29)55-39-26-30(52(4,5)6)20-24-41(39)58-43-28-31(27-42(57-40)46(43)55)56-47-32-15-11-13-17-36(32)53(7,8)44(47)34-21-22-35-45-49(59-50(35)48(34)56)33-16-12-14-18-37(33)54(45,9)10/h11-28H,1-10H3
• InChIKey: DAQKRVHBWHLUFI-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 23.39 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.86
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene?

The IUPAC name of 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene (CID 177253697) is 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene.

What is the SMILES notation for 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene?

The canonical SMILES for 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-n4c5c(c6ccc7c8c(sc7c64)-c4ccccc4C8(C)C)C(C)(C)c4ccccc4-5)cc(c31)O2.

What is the InChIKey of 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene?

The InChIKey is DAQKRVHBWHLUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48BNO2S/c1-51(2,3)29-19-23-40-38(25-29)55-39-26-30(52(4,5)6)20-24-41(39)58-43-28-31(27-42(57-40)46(43)55)56-47-32-15-11-13-17-36(32)53(7,8)44(47)34-21-22-35-45-49(59-50(35)48(34)56)33-16-12-14-18-37(33)54(45,9)10/h11-28H,1-10H3.

What are the key properties of 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene?

26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene has a molecular weight of 785.86 g/mol, XLogP of 12.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-11,11,18,18-tetramethyl-3-thia-26-azaheptacyclo[14.10.0.02,13.04,12.05,10.017,25.019,24]hexacosa-1(16),2(13),4(12),5,7,9,14,17(25),19,21,23-undecaene is sourced from PubChem (CID 177253697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).