13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene

C40H23BN2O — CID 168775778

About 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene

13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene (PubChem CID 168775778) has the molecular formula C40H23BN2O and a molecular weight of 558.45 g/mol. Its IUPAC name is 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene.

Molecular Properties

• Compound Name: 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene
• PubChem CID: 168775778
• Molecular Formula: C40H23BN2O
• Molecular Weight: 558.45 g/mol
• Exact Mass: 558.19
• IUPAC Name: 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene
• SMILES: c1ccc(N2c3cc4oc5ccccc5c4c4c3B(c3c2ccc2ccccc32)n2c3ccccc3c3cccc-4c32)cc1
• InChI: InChI=1S/C40H23BN2O/c1-2-12-25(13-3-1)42-32-22-21-24-11-4-5-14-26(24)38(32)41-39-33(42)23-35-36(29-16-7-9-20-34(29)44-35)37(39)30-18-10-17-28-27-15-6-8-19-31(27)43(41)40(28)30/h1-23H
• InChIKey: ITSLURQNNOPOGL-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.45
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene?

The IUPAC name of 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene (CID 168775778) is 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene.

What is the SMILES notation for 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene?

The canonical SMILES for 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene is c1ccc(N2c3cc4oc5ccccc5c4c4c3B(c3c2ccc2ccccc32)n2c3ccccc3c3cccc-4c32)cc1.

What is the InChIKey of 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene?

The InChIKey is ITSLURQNNOPOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23BN2O/c1-2-12-25(13-3-1)42-32-22-21-24-11-4-5-14-26(24)38(32)41-39-33(42)23-35-36(29-16-7-9-20-34(29)44-35)37(39)30-18-10-17-28-27-15-6-8-19-31(27)43(41)40(28)30/h1-23H.

What are the key properties of 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene?

13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene has a molecular weight of 558.45 g/mol, XLogP of 9.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene is sourced from PubChem (CID 168775778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).