25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene

C60H43B3N2O4 — CID 169038008

About 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene

25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene (PubChem CID 169038008) has the molecular formula C60H43B3N2O4 and a molecular weight of 888.45 g/mol. Its IUPAC name is 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
• PubChem CID: 169038008
• Molecular Formula: C60H43B3N2O4
• Molecular Weight: 888.45 g/mol
• Exact Mass: 888.35
• IUPAC Name: 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
• SMILES: Cc1ccccc1N1c2cc3c(cc2B2c4c1cc(C(C)(C)C)cc4N(c1ccccc1C)c1cc4c5c(c12)Oc1ccccc1B5c1ccccc1O4)B1c2ccccc2Oc2cccc(c21)O3
• InChI: InChI=1S/C60H43B3N2O4/c1-34-17-6-11-22-42(34)64-44-32-53-41(62-38-20-9-13-24-48(38)66-51-27-16-28-52(68-53)57(51)62)31-40(44)63-55-45(64)29-36(60(3,4)5)30-46(55)65(43-23-12-7-18-35(43)2)47-33-54-58-59(56(47)63)69-50-26-15-10-21-39(50)61(58)37-19-8-14-25-49(37)67-54/h6-33H,1-5H3
• InChIKey: DSYDAICIBPVKHJ-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.45
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The IUPAC name of 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene (CID 169038008) is 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene.

What is the SMILES notation for 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The canonical SMILES for 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene is Cc1ccccc1N1c2cc3c(cc2B2c4c1cc(C(C)(C)C)cc4N(c1ccccc1C)c1cc4c5c(c12)Oc1ccccc1B5c1ccccc1O4)B1c2ccccc2Oc2cccc(c21)O3.

What is the InChIKey of 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The InChIKey is DSYDAICIBPVKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H43B3N2O4/c1-34-17-6-11-22-42(34)64-44-32-53-41(62-38-20-9-13-24-48(38)66-51-27-16-28-52(68-53)57(51)62)31-40(44)63-55-45(64)29-36(60(3,4)5)30-46(55)65(43-23-12-7-18-35(43)2)47-33-54-58-59(56(47)63)69-50-26-15-10-21-39(50)61(58)37-19-8-14-25-49(37)67-54/h6-33H,1-5H3.

What are the key properties of 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene has a molecular weight of 888.45 g/mol, XLogP of 9.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene is sourced from PubChem (CID 169038008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).