benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate

C90H78B3N5O3 — CID 170544225

About benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate

benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate (PubChem CID 170544225) has the molecular formula C90H78B3N5O3 and a molecular weight of 1310.08 g/mol. Its IUPAC name is benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate.

Molecular Properties

• Compound Name: benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate
• PubChem CID: 170544225
• Molecular Formula: C90H78B3N5O3
• Molecular Weight: 1310.08 g/mol
• Exact Mass: 1309.64
• IUPAC Name: benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(C(=O)OCc3ccccc3)cc3c1B2c1cc2c(cc1N3c1ccccc1)N(c1ccccc1)c1cc3c4c5c1B2c1ccc(C(C)(C)C)c2c1N5c1c(ccc(C(C)(C)C)c1O2)B4c1ccc(C(C)(C)C)cc1N3c1ccccc1
• InChI: InChI=1S/C90H78B3N5O3/c1-87(2,3)56-38-42-64-70(48-56)95(59-32-22-15-23-33-59)76-52-77-80-83-79(76)91(64)66-44-40-62(89(7,8)9)84-81(66)98(83)82-67(45-41-63(85(82)101-84)90(10,11)12)93(80)69-50-68-72(51-73(69)97(77)61-36-26-17-27-37-61)96(60-34-24-16-25-35-60)75-47-55(86(99)100-53-54-28-18-13-19-29-54)46-74-78(75)92(68)65-43-39-57(88(4,5)6)49-71(65)94(74)58-30-20-14-21-31-58/h13-52H,53H2,1-12H3
• InChIKey: RJFGRTTVIOMQND-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 51.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.08
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate?

The IUPAC name of benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate (CID 170544225) is benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate.

What is the SMILES notation for benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate?

The canonical SMILES for benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate is CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(C(=O)OCc3ccccc3)cc3c1B2c1cc2c(cc1N3c1ccccc1)N(c1ccccc1)c1cc3c4c5c1B2c1ccc(C(C)(C)C)c2c1N5c1c(ccc(C(C)(C)C)c1O2)B4c1ccc(C(C)(C)C)cc1N3c1ccccc1.

What is the InChIKey of benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate?

The InChIKey is RJFGRTTVIOMQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H78B3N5O3/c1-87(2,3)56-38-42-64-70(48-56)95(59-32-22-15-23-33-59)76-52-77-80-83-79(76)91(64)66-44-40-62(89(7,8)9)84-81(66)98(83)82-67(45-41-63(85(82)101-84)90(10,11)12)93(80)69-50-68-72(51-73(69)97(77)61-36-26-17-27-37-61)96(60-34-24-16-25-35-60)75-47-55(86(99)100-53-54-28-18-13-19-29-54)46-74-78(75)92(68)65-43-39-57(88(4,5)6)49-71(65)94(74)58-30-20-14-21-31-58/h13-52H,53H2,1-12H3.

What are the key properties of benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate?

benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate has a molecular weight of 1310.08 g/mol, XLogP of 17.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 11,31,39,43-tetratert-butyl-14,20,24,28-tetraphenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene-17-carboxylate is sourced from PubChem (CID 170544225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).