36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene

C44H29BN2O2 — CID 174109096

About 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene

36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene (PubChem CID 174109096) has the molecular formula C44H29BN2O2 and a molecular weight of 628.54 g/mol. Its IUPAC name is 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene.

Molecular Properties

• Compound Name: 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene
• PubChem CID: 174109096
• Molecular Formula: C44H29BN2O2
• Molecular Weight: 628.54 g/mol
• Exact Mass: 628.23
• IUPAC Name: 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene
• SMILES: CC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)N1c2ccccc2Oc2cccc(c21)B5N1c2ccccc2Oc2cccc-4c21
• InChI: InChI=1S/C44H29BN2O2/c1-44(2,3)26-22-24-18-20-27-38-29(21-19-25(23-26)37(24)38)42-40-39(27)28-10-8-16-35-41(28)47(32-13-5-7-15-34(32)49-35)45(40)30-11-9-17-36-43(30)46(42)31-12-4-6-14-33(31)48-36/h4-23H,1-3H3
• InChIKey: OWFXKHKRUPNWTB-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene?

The IUPAC name of 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene (CID 174109096) is 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene.

What is the SMILES notation for 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene?

The canonical SMILES for 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene is CC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)N1c2ccccc2Oc2cccc(c21)B5N1c2ccccc2Oc2cccc-4c21.

What is the InChIKey of 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene?

The InChIKey is OWFXKHKRUPNWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29BN2O2/c1-44(2,3)26-22-24-18-20-27-38-29(21-19-25(23-26)37(24)38)42-40-39(27)28-10-8-16-35-41(28)47(32-13-5-7-15-34(32)49-35)45(40)30-11-9-17-36-43(30)46(42)31-12-4-6-14-33(31)48-36/h4-23H,1-3H3.

What are the key properties of 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene?

36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene has a molecular weight of 628.54 g/mol, XLogP of 10.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene is sourced from PubChem (CID 174109096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).