15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene

C58H57BN2O — CID 174134415

About 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene

15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene (PubChem CID 174134415) has the molecular formula C58H57BN2O and a molecular weight of 808.92 g/mol. Its IUPAC name is 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene.

Molecular Properties

• Compound Name: 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
• PubChem CID: 174134415
• Molecular Formula: C58H57BN2O
• Molecular Weight: 808.92 g/mol
• Exact Mass: 808.46
• IUPAC Name: 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
• SMILES: CCCCc1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c(cc(CCCC)cc42)-c2cc4c(cc2N3c2ccccc2)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C58H57BN2O/c1-7-9-19-38-27-28-50(43(31-38)40-21-13-11-14-22-40)60-52-37-55-45(42-25-17-18-26-54(42)62-55)35-49(52)59-56-46(32-39(20-10-8-2)33-53(56)60)44-34-47-48(58(5,6)30-29-57(47,3)4)36-51(44)61(59)41-23-15-12-16-24-41/h11-18,21-28,31-37H,7-10,19-20,29-30H2,1-6H3
• InChIKey: CAHROJDFEQEREI-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.92
LogP ≤ 5	14.99
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 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The IUPAC name of 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene (CID 174134415) is 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene.

What is the SMILES notation for 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The canonical SMILES for 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene is CCCCc1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c(cc(CCCC)cc42)-c2cc4c(cc2N3c2ccccc2)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The InChIKey is CAHROJDFEQEREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57BN2O/c1-7-9-19-38-27-28-50(43(31-38)40-21-13-11-14-22-40)60-52-37-55-45(42-25-17-18-26-54(42)62-55)35-49(52)59-56-46(32-39(20-10-8-2)33-53(56)60)44-34-47-48(58(5,6)30-29-57(47,3)4)36-51(44)61(59)41-23-15-12-16-24-41/h11-18,21-28,31-37H,7-10,19-20,29-30H2,1-6H3.

What are the key properties of 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene has a molecular weight of 808.92 g/mol, XLogP of 14.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene is sourced from PubChem (CID 174134415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).