25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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

C51H40B2N2O2 — CID 157132392

About 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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

25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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 157132392) has the molecular formula C51H40B2N2O2 and a molecular weight of 734.52 g/mol. Its IUPAC name is 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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: 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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: 157132392
• Molecular Formula: C51H40B2N2O2
• Molecular Weight: 734.52 g/mol
• Exact Mass: 734.33
• IUPAC Name: 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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: CC(C)c1cc2c3c4c1-c1ccccc1B4c1ccccc1N3c1cc3c(c(C(C)C)c1O2)Oc1cc(C(C)C)c2c4ccccc4n4c2c1B3c1ccccc1-4
• InChI: InChI=1S/C51H40B2N2O2/c1-26(2)31-24-42-48-47-44(31)29-15-7-9-17-33(29)52(47)34-18-10-14-22-39(34)55(48)40-25-36-50(43(28(5)6)51(40)57-42)56-41-23-32(27(3)4)45-30-16-8-12-20-37(30)54-38-21-13-11-19-35(38)53(36)46(41)49(45)54/h7-28H,1-6H3
• InChIKey: AYROQSGHDSWLDV-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 26.63 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.52
LogP ≤ 5	9.47
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 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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 157132392) is 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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 CC(C)c1cc2c3c4c1-c1ccccc1B4c1ccccc1N3c1cc3c(c(C(C)C)c1O2)Oc1cc(C(C)C)c2c4ccccc4n4c2c1B3c1ccccc1-4.

What is the InChIKey of 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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 AYROQSGHDSWLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40B2N2O2/c1-26(2)31-24-42-48-47-44(31)29-15-7-9-17-33(29)52(47)34-18-10-14-22-39(34)55(48)40-25-36-50(43(28(5)6)51(40)57-42)56-41-23-32(27(3)4)45-30-16-8-12-20-37(30)54-38-21-13-11-19-35(38)53(36)46(41)49(45)54/h7-28H,1-6H3.

What are the key properties of 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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?

25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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 734.52 g/mol, XLogP of 9.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25,30,48-tri(propan-2-yl)-23,27-dioxa-1,12-diaza-5,38-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 157132392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).