5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C51H52BF3N2O3 — CID 159161040

About 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 159161040) has the molecular formula C51H52BF3N2O3 and a molecular weight of 808.79 g/mol. Its IUPAC name is 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 159161040
• Molecular Formula: C51H52BF3N2O3
• Molecular Weight: 808.79 g/mol
• Exact Mass: 808.40
• IUPAC Name: 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3oc5c(C(C)(C)C)cccc5c32)c2oc3c(C(C)(C)C)cccc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C51H52BF3N2O3/c1-47(2,3)29-19-23-31(24-20-29)56-38-27-33(60-51(53,54)55)28-39-40(38)52(45-41(56)34-15-13-17-36(43(34)58-45)49(7,8)9)46-42(35-16-14-18-37(44(35)59-46)50(10,11)12)57(39)32-25-21-30(22-26-32)48(4,5)6/h13-28H,1-12H3
• InChIKey: QJRBFHOLCAMXJT-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 41.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.79
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 159161040) is 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is CC(C)(C)c1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3oc5c(C(C)(C)C)cccc5c32)c2oc3c(C(C)(C)C)cccc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is QJRBFHOLCAMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52BF3N2O3/c1-47(2,3)29-19-23-31(24-20-29)56-38-27-33(60-51(53,54)55)28-39-40(38)52(45-41(56)34-15-13-17-36(43(34)58-45)49(7,8)9)46-42(35-16-14-18-37(44(35)59-46)50(10,11)12)57(39)32-25-21-30(22-26-32)48(4,5)6/h13-28H,1-12H3.

What are the key properties of 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 808.79 g/mol, XLogP of 13.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 159161040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).