17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene

C59H69BN2O — CID 167384745

About 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene

17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene (PubChem CID 167384745) has the molecular formula C59H69BN2O and a molecular weight of 833.03 g/mol. Its IUPAC name is 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene.

Molecular Properties

• Compound Name: 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene
• PubChem CID: 167384745
• Molecular Formula: C59H69BN2O
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.55
• IUPAC Name: 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1ccc3c(c1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C59H69BN2O/c1-36-33-45-49-46(34-36)62(44-28-23-39(55(5,6)7)35-41(44)37-19-17-16-18-20-37)51-48-52(59(14,15)32-31-58(48,12)13)63-53(51)60(49)43-27-26-42-47(57(10,11)30-29-56(42,8)9)50(43)61(45)40-24-21-38(22-25-40)54(2,3)4/h16-28,33-35H,29-32H2,1-15H3
• InChIKey: CZONHQXKPHPWMI-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	14.63
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 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene?

The IUPAC name of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene (CID 167384745) is 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene.

What is the SMILES notation for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene?

The canonical SMILES for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1ccc3c(c1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene?

The InChIKey is CZONHQXKPHPWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H69BN2O/c1-36-33-45-49-46(34-36)62(44-28-23-39(55(5,6)7)35-41(44)37-19-17-16-18-20-37)51-48-52(59(14,15)32-31-58(48,12)13)63-53(51)60(49)43-27-26-42-47(57(10,11)30-29-56(42,8)9)50(43)61(45)40-24-21-38(22-25-40)54(2,3)4/h16-28,33-35H,29-32H2,1-15H3.

What are the key properties of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene?

17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene has a molecular weight of 833.03 g/mol, XLogP of 14.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene is sourced from PubChem (CID 167384745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).