14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene

C68H81BN2O — CID 167373214

About 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene

14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene (PubChem CID 167373214) has the molecular formula C68H81BN2O and a molecular weight of 953.22 g/mol. Its IUPAC name is 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene.

Molecular Properties

• Compound Name: 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene
• PubChem CID: 167373214
• Molecular Formula: C68H81BN2O
• Molecular Weight: 953.22 g/mol
• Exact Mass: 952.64
• IUPAC Name: 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C45CC6CC(CC(C6)C4)C5)cc4c3B(c3cc5c(cc3N4c3ccc(C(C)(C)C)cc3-c3ccccc3)C(C)(C)CCC5(C)C)c3oc4c(c32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C68H81BN2O/c1-62(2,3)45-20-23-48(24-21-45)70-55-34-47(68-38-41-30-42(39-68)32-43(31-41)40-68)35-56-58(55)69(61-59(70)57-60(72-61)67(13,14)29-28-66(57,11)12)52-36-50-51(65(9,10)27-26-64(50,7)8)37-54(52)71(56)53-25-22-46(63(4,5)6)33-49(53)44-18-16-15-17-19-44/h15-25,33-37,41-43H,26-32,38-40H2,1-14H3
• InChIKey: ITFALEFJYNQXBE-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.22
LogP ≤ 5	16.79
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 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The IUPAC name of 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene (CID 167373214) is 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene.

What is the SMILES notation for 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The canonical SMILES for 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene is CC(C)(C)c1ccc(N2c3cc(C45CC6CC(CC(C6)C4)C5)cc4c3B(c3cc5c(cc3N4c3ccc(C(C)(C)C)cc3-c3ccccc3)C(C)(C)CCC5(C)C)c3oc4c(c32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The InChIKey is ITFALEFJYNQXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H81BN2O/c1-62(2,3)45-20-23-48(24-21-45)70-55-34-47(68-38-41-30-42(39-68)32-43(31-41)40-68)35-56-58(55)69(61-59(70)57-60(72-61)67(13,14)29-28-66(57,11)12)52-36-50-51(65(9,10)27-26-64(50,7)8)37-54(52)71(56)53-25-22-46(63(4,5)6)33-49(53)44-18-16-15-17-19-44/h15-25,33-37,41-43H,26-32,38-40H2,1-14H3.

What are the key properties of 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene has a molecular weight of 953.22 g/mol, XLogP of 16.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1-adamantyl)-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene is sourced from PubChem (CID 167373214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).