10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene

C55H61BN2O — CID 163808525

About 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene

10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 163808525) has the molecular formula C55H61BN2O and a molecular weight of 776.92 g/mol. Its IUPAC name is 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 163808525
• Molecular Formula: C55H61BN2O
• Molecular Weight: 776.92 g/mol
• Exact Mass: 776.49
• IUPAC Name: 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene
• SMILES: CCCCc1ccc(N2c3cc(C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(CC)CCC)cc3)c3ccc4oc5ccc(CCCC)cc5c4c32)cc1
• InChI: InChI=1S/C55H61BN2O/c1-9-13-16-37-18-24-43(25-19-37)58-49-33-36(5)32-48-53(49)56(45-28-31-51-52(54(45)58)44-34-38(17-14-10-2)20-30-50(44)59-51)46-35-41(55(6,7)8)23-29-47(46)57(48)42-26-21-40(22-27-42)39(12-4)15-11-3/h18-35,39H,9-17H2,1-8H3
• InChIKey: NLFBERGCKIBSPF-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.92
LogP ≤ 5	14.25
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 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene (CID 163808525) is 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene is CCCCc1ccc(N2c3cc(C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(CC)CCC)cc3)c3ccc4oc5ccc(CCCC)cc5c4c32)cc1.

What is the InChIKey of 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is NLFBERGCKIBSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61BN2O/c1-9-13-16-37-18-24-43(25-19-37)58-49-33-36(5)32-48-53(49)56(45-28-31-51-52(54(45)58)44-34-38(17-14-10-2)20-30-50(44)59-51)46-35-41(55(6,7)8)23-29-47(46)57(48)42-26-21-40(22-27-42)39(12-4)15-11-3/h18-35,39H,9-17H2,1-8H3.

What are the key properties of 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 776.92 g/mol, XLogP of 14.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 163808525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).