21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C55H47BN2O2 — CID 158046355

About 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene

21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 158046355) has the molecular formula C55H47BN2O2 and a molecular weight of 778.81 g/mol. Its IUPAC name is 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 158046355
• Molecular Formula: C55H47BN2O2
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.37
• IUPAC Name: 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1c(oc4ccc(-c5ccc(C(C)(C)C)cc5)cc14)B3c1c(oc3ccccc13)N2c1cccc(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C55H47BN2O2/c1-34-30-45-50-46(31-34)58(42-17-13-14-37(32-42)35-20-25-39(26-21-35)54(2,3)4)53-49(43-18-11-12-19-47(43)60-53)56(50)52-51(57(45)41-15-9-8-10-16-41)44-33-38(24-29-48(44)59-52)36-22-27-40(28-23-36)55(5,6)7/h8-33H,1-7H3
• InChIKey: XGKSDMHNEAWTTB-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 158046355) is 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene is Cc1cc2c3c(c1)N(c1ccccc1)c1c(oc4ccc(-c5ccc(C(C)(C)C)cc5)cc14)B3c1c(oc3ccccc13)N2c1cccc(-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is XGKSDMHNEAWTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47BN2O2/c1-34-30-45-50-46(31-34)58(42-17-13-14-37(32-42)35-20-25-39(26-21-35)54(2,3)4)53-49(43-18-11-12-19-47(43)60-53)56(50)52-51(57(45)41-15-9-8-10-16-41)44-33-38(24-29-48(44)59-52)36-22-27-40(28-23-36)55(5,6)7/h8-33H,1-7H3.

What are the key properties of 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 778.81 g/mol, XLogP of 13.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 158046355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).