26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene

C66H42BN3O — CID 171418028

About 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene

26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene (PubChem CID 171418028) has the molecular formula C66H42BN3O and a molecular weight of 903.89 g/mol. Its IUPAC name is 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene.

Molecular Properties

• Compound Name: 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene
• PubChem CID: 171418028
• Molecular Formula: C66H42BN3O
• Molecular Weight: 903.89 g/mol
• Exact Mass: 903.34
• IUPAC Name: 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3B2c3c(cc5c(oc6ccccc65)c3-4)N(c3c4c(cc5c3CCC5)CCC4)c3cc4c5ccccc5n5c6ccccc6c(c32)c45)cc1
• InChI: InChI=1S/C66H42BN3O/c1-3-15-37(16-4-1)39-29-30-55-48(32-39)49-33-42(38-17-5-2-6-18-38)34-52-60-62-57(36-51-46-22-9-12-28-58(46)71-66(51)60)69(63-43-24-13-19-40(43)31-41-20-14-25-44(41)63)56-35-50-45-21-7-10-26-53(45)68-54-27-11-8-23-47(54)59(65(50)68)61(56)67(62)70(55)64(49)52/h1-12,15-18,21-23,26-36H,13-14,19-20,24-25H2
• InChIKey: HAISLZDHOXSRJW-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 25.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.89
LogP ≤ 5	15.57
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 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene?

The IUPAC name of 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene (CID 171418028) is 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene.

What is the SMILES notation for 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene?

The canonical SMILES for 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3B2c3c(cc5c(oc6ccccc65)c3-4)N(c3c4c(cc5c3CCC5)CCC4)c3cc4c5ccccc5n5c6ccccc6c(c32)c45)cc1.

What is the InChIKey of 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene?

The InChIKey is HAISLZDHOXSRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42BN3O/c1-3-15-37(16-4-1)39-29-30-55-48(32-39)49-33-42(38-17-5-2-6-18-38)34-52-60-62-57(36-51-46-22-9-12-28-58(46)71-66(51)60)69(63-43-24-13-19-40(43)31-41-20-14-25-44(41)63)56-35-50-45-21-7-10-26-53(45)68-54-27-11-8-23-47(54)59(65(50)68)61(56)67(62)70(55)64(49)52/h1-12,15-18,21-23,26-36H,13-14,19-20,24-25H2.

What are the key properties of 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene?

26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene has a molecular weight of 903.89 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene is sourced from PubChem (CID 171418028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).