23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene

C46H29BN2O2 — CID 167382656

About 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene

23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene (PubChem CID 167382656) has the molecular formula C46H29BN2O2 and a molecular weight of 652.56 g/mol. Its IUPAC name is 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene.

Molecular Properties

• Compound Name: 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene
• PubChem CID: 167382656
• Molecular Formula: C46H29BN2O2
• Molecular Weight: 652.56 g/mol
• Exact Mass: 652.23
• IUPAC Name: 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)Oc1cc4c5cccc6c7ccccc7n(c4cc1B3c1cc3c(cc1O2)c1cccc2c4ccccc4n3c21)c65
• InChI: InChI=1S/C46H29BN2O2/c1-46(2,3)24-18-41-43-42(19-24)51-40-21-32-30-15-9-13-28-26-11-5-7-17-36(26)49(45(28)30)38(32)23-34(40)47(43)33-22-37-31(20-39(33)50-41)29-14-8-12-27-25-10-4-6-16-35(25)48(37)44(27)29/h4-23H,1-3H3
• InChIKey: KJOQXESBRQDGHJ-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 27.28 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.56
LogP ≤ 5	10.01
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 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene?

The IUPAC name of 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene (CID 167382656) is 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene.

What is the SMILES notation for 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene?

The canonical SMILES for 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene is CC(C)(C)c1cc2c3c(c1)Oc1cc4c5cccc6c7ccccc7n(c4cc1B3c1cc3c(cc1O2)c1cccc2c4ccccc4n3c21)c65.

What is the InChIKey of 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene?

The InChIKey is KJOQXESBRQDGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29BN2O2/c1-46(2,3)24-18-41-43-42(19-24)51-40-21-32-30-15-9-13-28-26-11-5-7-17-36(26)49(45(28)30)38(32)23-34(40)47(43)33-22-37-31(20-39(33)50-41)29-14-8-12-27-25-10-4-6-16-35(25)48(37)44(27)29/h4-23H,1-3H3.

What are the key properties of 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene?

23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene has a molecular weight of 652.56 g/mol, XLogP of 10.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene is sourced from PubChem (CID 167382656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).