17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene

C36H22BNO — CID 146978930

About 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene

17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene (PubChem CID 146978930) has the molecular formula C36H22BNO and a molecular weight of 495.39 g/mol. Its IUPAC name is 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene
• PubChem CID: 146978930
• Molecular Formula: C36H22BNO
• Molecular Weight: 495.39 g/mol
• Exact Mass: 495.18
• IUPAC Name: 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene
• SMILES: c1ccc(-c2ccc3c(c2)B2c4c(cc(-c5ccccc5)cc4-n4c5ccccc5c5cccc2c54)O3)cc1
• InChI: InChI=1S/C36H22BNO/c1-3-10-23(11-4-1)25-18-19-33-30(20-25)37-29-16-9-15-28-27-14-7-8-17-31(27)38(36(28)29)32-21-26(22-34(39-33)35(32)37)24-12-5-2-6-13-24/h1-22H
• InChIKey: ANXQFGXKYDGPKR-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.39
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene?

The IUPAC name of 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene (CID 146978930) is 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene?

The canonical SMILES for 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene is c1ccc(-c2ccc3c(c2)B2c4c(cc(-c5ccccc5)cc4-n4c5ccccc5c5cccc2c54)O3)cc1.

What is the InChIKey of 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene?

The InChIKey is ANXQFGXKYDGPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BNO/c1-3-10-23(11-4-1)25-18-19-33-30(20-25)37-29-16-9-15-28-27-14-7-8-17-31(27)38(36(28)29)32-21-26(22-34(39-33)35(32)37)24-12-5-2-6-13-24/h1-22H.

What are the key properties of 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene?

17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene has a molecular weight of 495.39 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17,24-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 146978930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).