12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene

C42H22B2N2O4 — CID 166007016

About 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene

12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene (PubChem CID 166007016) has the molecular formula C42H22B2N2O4 and a molecular weight of 640.27 g/mol. Its IUPAC name is 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene.

Molecular Properties

• Compound Name: 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene
• PubChem CID: 166007016
• Molecular Formula: C42H22B2N2O4
• Molecular Weight: 640.27 g/mol
• Exact Mass: 640.18
• IUPAC Name: 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene
• SMILES: c1ccc2c(c1)Oc1ccc3c4c1B2c1cc2c(cc1N4c1ccccc1O3)N1c3ccccc3Oc3ccc4c(c31)B2c1ccccc1O4
• InChI: InChI=1S/C42H22B2N2O4/c1-5-13-31-23(9-1)43-25-21-26-30(22-29(25)45-27-11-3-7-15-33(27)49-37-19-17-35(47-31)39(43)41(37)45)46-28-12-4-8-16-34(28)50-38-20-18-36-40(42(38)46)44(26)24-10-2-6-14-32(24)48-36/h1-22H
• InChIKey: XRNDMUAZNYHXPQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.27
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene?

The IUPAC name of 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene (CID 166007016) is 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene.

What is the SMILES notation for 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene?

The canonical SMILES for 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene is c1ccc2c(c1)Oc1ccc3c4c1B2c1cc2c(cc1N4c1ccccc1O3)N1c3ccccc3Oc3ccc4c(c31)B2c1ccccc1O4.

What is the InChIKey of 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene?

The InChIKey is XRNDMUAZNYHXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22B2N2O4/c1-5-13-31-23(9-1)43-25-21-26-30(22-29(25)45-27-11-3-7-15-33(27)49-37-19-17-35(47-31)39(43)41(37)45)46-28-12-4-8-16-34(28)50-38-20-18-36-40(42(38)46)44(26)24-10-2-6-14-32(24)48-36/h1-22H.

What are the key properties of 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene?

12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene has a molecular weight of 640.27 g/mol, XLogP of 6.71, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene is sourced from PubChem (CID 166007016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).