18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene

C58H61BN2O — CID 163591103

About 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene

18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 163591103) has the molecular formula C58H61BN2O and a molecular weight of 812.95 g/mol. Its IUPAC name is 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 163591103
• Molecular Formula: C58H61BN2O
• Molecular Weight: 812.95 g/mol
• Exact Mass: 812.49
• IUPAC Name: 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• SMILES: CCCCc1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc5oc6ccccc6c5c4N(c4ccc(CCCC)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)cc2c43)cc1
• InChI: InChI=1S/C58H61BN2O/c1-6-8-12-37-16-21-44(22-17-37)60-49-26-20-42(57(3,4)5)31-48(49)59-47-25-27-53-54(46-14-10-11-15-52(46)62-53)56(47)61(45-23-18-38(19-24-45)13-9-7-2)51-33-43(32-50(60)55(51)59)58-34-39-28-40(35-58)30-41(29-39)36-58/h10-11,14-27,31-33,39-41H,6-9,12-13,28-30,34-36H2,1-5H3
• InChIKey: GPPOXBBJXHHZOO-UHFFFAOYSA-N
• XLogP: 14.12
• 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	812.95
LogP ≤ 5	14.12
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 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene (CID 163591103) is 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene is CCCCc1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc5oc6ccccc6c5c4N(c4ccc(CCCC)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)cc2c43)cc1.

What is the InChIKey of 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is GPPOXBBJXHHZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61BN2O/c1-6-8-12-37-16-21-44(22-17-37)60-49-26-20-42(57(3,4)5)31-48(49)59-47-25-27-53-54(46-14-10-11-15-52(46)62-53)56(47)61(45-23-18-38(19-24-45)13-9-7-2)51-33-43(32-50(60)55(51)59)58-34-39-28-40(35-58)30-41(29-39)36-58/h10-11,14-27,31-33,39-41H,6-9,12-13,28-30,34-36H2,1-5H3.

What are the key properties of 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 812.95 g/mol, XLogP of 14.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 163591103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).