23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene

C54H47BN2O — CID 174015923

About 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene

23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene (PubChem CID 174015923) has the molecular formula C54H47BN2O and a molecular weight of 750.80 g/mol. Its IUPAC name is 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene
• PubChem CID: 174015923
• Molecular Formula: C54H47BN2O
• Molecular Weight: 750.80 g/mol
• Exact Mass: 750.38
• IUPAC Name: 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc3c(oc4ccccc43)c3c1B2N(c1ccc(-c2ccccc2)cc1)c1cc(-c2ccccc2)ccc1-3
• InChI: InChI=1S/C54H47BN2O/c1-52(2,3)38-31-43-50-44(32-38)55-49-46(56(50)54(5)29-15-14-28-53(43,54)4)33-42-40-20-12-13-21-47(40)58-51(42)48(49)41-27-24-37(35-18-10-7-11-19-35)30-45(41)57(55)39-25-22-36(23-26-39)34-16-8-6-9-17-34/h6-13,16-27,30-33H,14-15,28-29H2,1-5H3
• InChIKey: XLPAGYVXJYFXNA-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.80
LogP ≤ 5	13.20
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-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene?

The IUPAC name of 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene (CID 174015923) is 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene.

What is the SMILES notation for 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene?

The canonical SMILES for 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc3c(oc4ccccc43)c3c1B2N(c1ccc(-c2ccccc2)cc1)c1cc(-c2ccccc2)ccc1-3.

What is the InChIKey of 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene?

The InChIKey is XLPAGYVXJYFXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47BN2O/c1-52(2,3)38-31-43-50-44(32-38)55-49-46(56(50)54(5)29-15-14-28-53(43,54)4)33-42-40-20-12-13-21-47(40)58-51(42)48(49)41-27-24-37(35-18-10-7-11-19-35)30-45(41)57(55)39-25-22-36(23-26-39)34-16-8-6-9-17-34/h6-13,16-27,30-33H,14-15,28-29H2,1-5H3.

What are the key properties of 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene?

23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene has a molecular weight of 750.80 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene is sourced from PubChem (CID 174015923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).