24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene

C158H95B6N11O7 — CID 158867293

About 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene

24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene (PubChem CID 158867293) has the molecular formula C158H95B6N11O7 and a molecular weight of 2324.44 g/mol. Its IUPAC name is 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene.

Molecular Properties

• Compound Name: 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene
• PubChem CID: 158867293
• Molecular Formula: C158H95B6N11O7
• Molecular Weight: 2324.44 g/mol
• Exact Mass: 2323.80
• IUPAC Name: 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene
• SMILES: Cc1c2c(cc3c1N(c1ccccc1)c1ccc4c5ccccc5n5c4c1B3Oc1ccccc1-5)B1Oc3ccccc3-n3c4ccccc4c4ccc(c1c43)N2c1ccccc1.Cc1c2c(cc3c1N(c1ccccc1)c1ccc4c5ccccc5n5c4c1B3Oc1ccccc1-5)B1Oc3ccccc3-n3c4ccccc4c4ccc(c1c43)O2.c1ccc(N2c3cc4c(cc3B3Oc5ccccc5-n5c6ccccc6c6ccc2c3c65)B2Oc3ccccc3-n3c5ccccc5c5ccc(c2c53)N4c2ccccc2)cc1
• InChI: InChI=1S/C55H34B2N4O2.C54H32B2N4O2.C49H29B2N3O3/c1-33-52-40(56-50-46(58(52)34-16-4-2-5-17-34)30-28-38-36-20-8-10-22-42(36)60(54(38)50)44-24-12-14-26-48(44)62-56)32-41-53(33)59(35-18-6-3-7-19-35)47-31-29-39-37-21-9-11-23-43(37)61-45-25-13-15-27-49(45)63-57(41)51(47)55(39)61;1-3-15-33(16-4-1)57-45-29-27-37-35-19-7-9-21-41(35)59-43-23-11-13-25-49(43)61-55(51(45)53(37)59)39-31-40-48(32-47(39)57)58(34-17-5-2-6-18-34)46-30-28-38-36-20-8-10-22-42(36)60-44-24-12-14-26-50(44)62-56(40)52(46)54(38)60;1-28-46-34(27-35-49(28)55-43-26-24-33-31-16-6-8-18-37(31)54-39-20-10-12-22-42(39)57-51(35)45(43)48(33)54)50-44-40(52(46)29-13-3-2-4-14-29)25-23-32-30-15-5-7-17-36(30)53(47(32)44)38-19-9-11-21-41(38)56-50/h2-32H,1H3;1-32H;2-27H,1H3
• InChIKey: JBJZOSCNSCCLCQ-UHFFFAOYSA-N
• XLogP: 30.27
• TPSA: 110.39 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2324.44
LogP ≤ 5	30.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene?

The IUPAC name of 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene (CID 158867293) is 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene.

What is the SMILES notation for 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene?

The canonical SMILES for 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene is Cc1c2c(cc3c1N(c1ccccc1)c1ccc4c5ccccc5n5c4c1B3Oc1ccccc1-5)B1Oc3ccccc3-n3c4ccccc4c4ccc(c1c43)N2c1ccccc1.Cc1c2c(cc3c1N(c1ccccc1)c1ccc4c5ccccc5n5c4c1B3Oc1ccccc1-5)B1Oc3ccccc3-n3c4ccccc4c4ccc(c1c43)O2.c1ccc(N2c3cc4c(cc3B3Oc5ccccc5-n5c6ccccc6c6ccc2c3c65)B2Oc3ccccc3-n3c5ccccc5c5ccc(c2c53)N4c2ccccc2)cc1.

What is the InChIKey of 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene?

The InChIKey is JBJZOSCNSCCLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34B2N4O2.C54H32B2N4O2.C49H29B2N3O3/c1-33-52-40(56-50-46(58(52)34-16-4-2-5-17-34)30-28-38-36-20-8-10-22-42(36)60(54(38)50)44-24-12-14-26-48(44)62-56)32-41-53(33)59(35-18-6-3-7-19-35)47-31-29-39-37-21-9-11-23-43(37)61-45-25-13-15-27-49(45)63-57(41)51(47)55(39)61;1-3-15-33(16-4-1)57-45-29-27-37-35-19-7-9-21-41(35)59-43-23-11-13-25-49(43)61-55(51(45)53(37)59)39-31-40-48(32-47(39)57)58(34-17-5-2-6-18-34)46-30-28-38-36-20-8-10-22-42(36)60-44-24-12-14-26-50(44)62-56(40)52(46)54(38)60;1-28-46-34(27-35-49(28)55-43-26-24-33-31-16-6-8-18-37(31)54-39-20-10-12-22-42(39)57-51(35)45(43)48(33)54)50-44-40(52(46)29-13-3-2-4-14-29)25-23-32-30-15-5-7-17-36(30)53(47(32)44)38-19-9-11-21-41(38)56-50/h2-32H,1H3;1-32H;2-27H,1H3.

What are the key properties of 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene?

24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene has a molecular weight of 2324.44 g/mol, XLogP of 30.27, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene;26-methyl-28-phenyl-6,24,46-trioxa-13,28,39-triaza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2,4(25),7,9,11,14,16,18,20,22,26,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene is sourced from PubChem (CID 158867293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).