3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene

C42H22B2N2O2 — CID 168775836

About 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene

3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene (PubChem CID 168775836) has the molecular formula C42H22B2N2O2 and a molecular weight of 608.27 g/mol. Its IUPAC name is 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene.

Molecular Properties

• Compound Name: 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene
• PubChem CID: 168775836
• Molecular Formula: C42H22B2N2O2
• Molecular Weight: 608.27 g/mol
• Exact Mass: 608.19
• IUPAC Name: 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene
• SMILES: c1ccc2c(c1)Oc1cc3c(c4c1B2n1c2ccccc2c2cccc-4c21)Oc1cccc2c1B3n1c3ccccc3c3cccc-2c31
• InChI: InChI=1S/C42H22B2N2O2/c1-4-18-32-23(10-1)26-13-7-15-28-25-12-9-21-35-38(25)44(45(32)40(26)28)31-22-36-39-37(42(31)48-35)29-16-8-14-27-24-11-2-5-19-33(24)46(41(27)29)43(39)30-17-3-6-20-34(30)47-36/h1-22H
• InChIKey: ZFEFELNWPBJEKP-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 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene?

The IUPAC name of 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene (CID 168775836) is 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene.

What is the SMILES notation for 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene?

The canonical SMILES for 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene is c1ccc2c(c1)Oc1cc3c(c4c1B2n1c2ccccc2c2cccc-4c21)Oc1cccc2c1B3n1c3ccccc3c3cccc-2c31.

What is the InChIKey of 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene?

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

What are the key properties of 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene?

3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-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 3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene is sourced from PubChem (CID 168775836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).