5,7,21,23-tetratert-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

C59H68BF3N2O3 — CID 159161042

About 5,7,21,23-tetratert-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

5,7,21,23-tetratert-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 159161042) has the molecular formula C59H68BF3N2O3 and a molecular weight of 921.01 g/mol. Its IUPAC name is 5,7,21,23-tetratert-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: 5,7,21,23-tetratert-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: 159161042
• Molecular Formula: C59H68BF3N2O3
• Molecular Weight: 921.01 g/mol
• Exact Mass: 920.53
• IUPAC Name: 5,7,21,23-tetratert-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)cc(C(C)(C)C)cc5c32)c2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C59H68BF3N2O3/c1-53(2,3)33-19-23-37(24-20-33)64-44-31-39(68-59(61,62)63)32-45-46(44)60(51-47(64)40-27-35(55(7,8)9)29-42(49(40)66-51)57(13,14)15)52-48(65(45)38-25-21-34(22-26-38)54(4,5)6)41-28-36(56(10,11)12)30-43(50(41)67-52)58(16,17)18/h19-32H,1-18H3
• InChIKey: SSDKGKGFHNZKMZ-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 41.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.01
LogP ≤ 5	15.95
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 5,7,21,23-tetratert-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 5,7,21,23-tetratert-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 159161042) is 5,7,21,23-tetratert-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 5,7,21,23-tetratert-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 5,7,21,23-tetratert-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)cc(C(C)(C)C)cc5c32)c2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5,7,21,23-tetratert-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 SSDKGKGFHNZKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68BF3N2O3/c1-53(2,3)33-19-23-37(24-20-33)64-44-31-39(68-59(61,62)63)32-45-46(44)60(51-47(64)40-27-35(55(7,8)9)29-42(49(40)66-51)57(13,14)15)52-48(65(45)38-25-21-34(22-26-38)54(4,5)6)41-28-36(56(10,11)12)30-43(50(41)67-52)58(16,17)18/h19-32H,1-18H3.

What are the key properties of 5,7,21,23-tetratert-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?

5,7,21,23-tetratert-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 921.01 g/mol, XLogP of 15.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,21,23-tetratert-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 159161042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).