24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C63H70BNO — CID 174064960

About 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 174064960) has the molecular formula C63H70BNO and a molecular weight of 868.07 g/mol. Its IUPAC name is 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 174064960
• Molecular Formula: C63H70BNO
• Molecular Weight: 868.07 g/mol
• Exact Mass: 867.56
• IUPAC Name: 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(cc(-c4c(C56CC7CC(CC(C7)C5)C6)cccc4C45CC6CC7CC(C4)C7(C6)C5)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)O2
• InChI: InChI=1S/C63H70BNO/c1-58(2,3)40-13-15-51-45(24-40)46-25-42(60(7,8)9)27-50-57(46)65(51)52-21-39(22-54-56(52)64(50)49-26-41(59(4,5)6)14-16-53(49)66-54)55-47(61-28-35-17-36(29-61)19-37(18-35)30-61)11-10-12-48(55)62-31-38-20-43-23-44(33-62)63(43,32-38)34-62/h10-16,21-22,24-27,35-38,43-44H,17-20,23,28-34H2,1-9H3
• InChIKey: GUNSZMQTAOOVPI-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.07
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 174064960) is 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is CC(C)(C)c1ccc2c(c1)B1c3c(cc(-c4c(C56CC7CC(CC(C7)C5)C6)cccc4C45CC6CC7CC(C4)C7(C6)C5)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)O2.

What is the InChIKey of 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is GUNSZMQTAOOVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70BNO/c1-58(2,3)40-13-15-51-45(24-40)46-25-42(60(7,8)9)27-50-57(46)65(51)52-21-39(22-54-56(52)64(50)49-26-41(59(4,5)6)14-16-53(49)66-54)55-47(61-28-35-17-36(29-61)19-37(18-35)30-61)11-10-12-48(55)62-31-38-20-43-23-44(33-62)63(43,32-38)34-62/h10-16,21-22,24-27,35-38,43-44H,17-20,23,28-34H2,1-9H3.

What are the key properties of 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 868.07 g/mol, XLogP of 14.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 174064960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).