27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene

C48H29B2N3O — CID 163592933

About 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene

27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene (PubChem CID 163592933) has the molecular formula C48H29B2N3O and a molecular weight of 685.40 g/mol. Its IUPAC name is 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene.

Molecular Properties

• Compound Name: 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene
• PubChem CID: 163592933
• Molecular Formula: C48H29B2N3O
• Molecular Weight: 685.40 g/mol
• Exact Mass: 685.25
• IUPAC Name: 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene
• SMILES: C1=CC2C3B(c4cc5c(cc4N2c2ccccc2)Oc2cccc4c2B5c2cccc5c6ccccc6n-4c25)c2cccc4c5ccccc5n(c24)C3=C1
• InChI: InChI=1S/C48H29B2N3O/c1-2-12-28(13-3-1)51-39-22-10-23-40-45(39)49(33-18-8-16-31-29-14-4-6-20-37(29)52(40)47(31)33)35-26-36-44(27-42(35)51)54-43-25-11-24-41-46(43)50(36)34-19-9-17-32-30-15-5-7-21-38(30)53(41)48(32)34/h1-27,39,45H
• InChIKey: GRACXCIEXGRGNC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.40
LogP ≤ 5	7.75
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 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene?

The IUPAC name of 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene (CID 163592933) is 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene.

What is the SMILES notation for 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene?

The canonical SMILES for 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene is C1=CC2C3B(c4cc5c(cc4N2c2ccccc2)Oc2cccc4c2B5c2cccc5c6ccccc6n-4c25)c2cccc4c5ccccc5n(c24)C3=C1.

What is the InChIKey of 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene?

The InChIKey is GRACXCIEXGRGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29B2N3O/c1-2-12-28(13-3-1)51-39-22-10-23-40-45(39)49(33-18-8-16-31-29-14-4-6-20-37(29)52(40)47(31)33)35-26-36-44(27-42(35)51)54-43-25-11-24-41-46(43)50(36)34-19-9-17-32-30-15-5-7-21-38(30)53(41)48(32)34/h1-27,39,45H.

What are the key properties of 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene?

27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene has a molecular weight of 685.40 g/mol, XLogP of 7.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-phenyl-23-oxa-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,29,31,34,36,38,40,42,44(46)-icosaene is sourced from PubChem (CID 163592933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).