25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene

C49H36B2N2O2 — CID 157389741

About 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene

25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene (PubChem CID 157389741) has the molecular formula C49H36B2N2O2 and a molecular weight of 706.46 g/mol. Its IUPAC name is 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene.

Molecular Properties

• Compound Name: 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
• PubChem CID: 157389741
• Molecular Formula: C49H36B2N2O2
• Molecular Weight: 706.46 g/mol
• Exact Mass: 706.30
• IUPAC Name: 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
• SMILES: Cc1c2c(cc3c1Oc1cc(C(C)C)c4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4c(C(C)C)cc(c1c43)O2
• InChI: InChI=1S/C49H36B2N2O2/c1-25(2)30-22-40-44-46-42(30)28-14-6-10-18-36(28)52(46)38-20-12-8-16-32(38)50(44)34-24-35-49(27(5)48(34)54-40)55-41-23-31(26(3)4)43-29-15-7-11-19-37(29)53-39-21-13-9-17-33(39)51(35)45(41)47(43)53/h6-26H,1-5H3
• InChIKey: BNACLWTUIVZIFG-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.46
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

The IUPAC name of 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene (CID 157389741) is 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene.

What is the SMILES notation for 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

The canonical SMILES for 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene is Cc1c2c(cc3c1Oc1cc(C(C)C)c4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4c(C(C)C)cc(c1c43)O2.

What is the InChIKey of 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

The InChIKey is BNACLWTUIVZIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36B2N2O2/c1-25(2)30-22-40-44-46-42(30)28-14-6-10-18-36(28)52(46)38-20-12-8-16-32(38)50(44)34-24-35-49(27(5)48(34)54-40)55-41-23-31(26(3)4)43-29-15-7-11-19-37(29)53-39-21-13-9-17-33(39)51(35)45(41)47(43)53/h6-26H,1-5H3.

What are the key properties of 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene has a molecular weight of 706.46 g/mol, XLogP of 8.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene is sourced from PubChem (CID 157389741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).