23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene

C56H57BN2O — CID 174124887

About 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene

23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene (PubChem CID 174124887) has the molecular formula C56H57BN2O and a molecular weight of 784.90 g/mol. Its IUPAC name is 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene
• PubChem CID: 174124887
• Molecular Formula: C56H57BN2O
• Molecular Weight: 784.90 g/mol
• Exact Mass: 784.46
• IUPAC Name: 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(-c3ccccc3)cc3c1B2N(c1ccccc1)c1ccc2oc4cc5c(cc4c2c1-3)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C56H57BN2O/c1-52(2,3)36-30-42-51-43(31-36)57-50-39(28-35(34-18-12-10-13-19-34)29-45(50)58(51)56(9)25-17-16-24-55(42,56)8)48-44(59(57)37-20-14-11-15-21-37)22-23-46-49(48)38-32-40-41(33-47(38)60-46)54(6,7)27-26-53(40,4)5/h10-15,18-23,28-33H,16-17,24-27H2,1-9H3
• InChIKey: FPDZOXCMSCFALH-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.90
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene?

The IUPAC name of 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene (CID 174124887) is 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene.

What is the SMILES notation for 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene?

The canonical SMILES for 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(-c3ccccc3)cc3c1B2N(c1ccccc1)c1ccc2oc4cc5c(cc4c2c1-3)C(C)(C)CCC5(C)C.

What is the InChIKey of 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene?

The InChIKey is FPDZOXCMSCFALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57BN2O/c1-52(2,3)36-30-42-51-43(31-36)57-50-39(28-35(34-18-12-10-13-19-34)29-45(50)58(51)56(9)25-17-16-24-55(42,56)8)48-44(59(57)37-20-14-11-15-21-37)22-23-46-49(48)38-32-40-41(33-47(38)60-46)54(6,7)27-26-53(40,4)5/h10-15,18-23,28-33H,16-17,24-27H2,1-9H3.

What are the key properties of 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene?

23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene has a molecular weight of 784.90 g/mol, XLogP of 13.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene is sourced from PubChem (CID 174124887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).