5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene

C42H22B2N2O2 — CID 168775985

About 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene

5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene (PubChem CID 168775985) has the molecular formula C42H22B2N2O2 and a molecular weight of 608.27 g/mol. Its IUPAC name is 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene.

Molecular Properties

• Compound Name: 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene
• PubChem CID: 168775985
• Molecular Formula: C42H22B2N2O2
• Molecular Weight: 608.27 g/mol
• Exact Mass: 608.19
• IUPAC Name: 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene
• SMILES: c1cc2c3c(c1)-c1cccc4c5ccccc5n(c14)B3c1cc3c(cc1O2)B1c2c(cccc2-c2cccc4c5ccccc5n1c24)O3
• InChI: InChI=1S/C42H22B2N2O2/c1-3-17-33-23(9-1)27-13-5-15-29-25-11-7-19-35-39(25)43(45(33)41(27)29)31-21-38-32(22-37(31)47-35)44-40-26(12-8-20-36(40)48-38)30-16-6-14-28-24-10-2-4-18-34(24)46(44)42(28)30/h1-22H
• InChIKey: ANMYHXIACMSBAT-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.27
LogP ≤ 5	7.38
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 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene?

The IUPAC name of 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene (CID 168775985) is 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene.

What is the SMILES notation for 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene?

The canonical SMILES for 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene is c1cc2c3c(c1)-c1cccc4c5ccccc5n(c14)B3c1cc3c(cc1O2)B1c2c(cccc2-c2cccc4c5ccccc5n1c24)O3.

What is the InChIKey of 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene?

The InChIKey is ANMYHXIACMSBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22B2N2O2/c1-3-17-33-23(9-1)27-13-5-15-29-25-11-7-19-35-39(25)43(45(33)41(27)29)31-21-38-32(22-37(31)47-35)44-40-26(12-8-20-36(40)48-38)30-16-6-14-28-24-10-2-4-18-34(24)46(44)42(28)30/h1-22H.

What are the key properties of 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene?

5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene has a molecular weight of 608.27 g/mol, XLogP of 7.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene is sourced from PubChem (CID 168775985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).