4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene

C36H22BNO — CID 163582926

About 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene

4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene (PubChem CID 163582926) has the molecular formula C36H22BNO and a molecular weight of 495.39 g/mol. Its IUPAC name is 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene.

Molecular Properties

• Compound Name: 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene
• PubChem CID: 163582926
• Molecular Formula: C36H22BNO
• Molecular Weight: 495.39 g/mol
• Exact Mass: 495.18
• IUPAC Name: 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)c4c5c2n3-c2ccccc2B5c2ccccc2O4)cc1
• InChI: InChI=1S/C36H22BNO/c1-3-11-23(12-4-1)25-19-20-31-27(21-25)28-22-26(24-13-5-2-6-14-24)36-34-35(28)38(31)32-17-9-7-15-29(32)37(34)30-16-8-10-18-33(30)39-36/h1-22H
• InChIKey: GJBPSJVRADSNSJ-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 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene?

The IUPAC name of 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene (CID 163582926) is 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene.

What is the SMILES notation for 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene?

The canonical SMILES for 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)c4c5c2n3-c2ccccc2B5c2ccccc2O4)cc1.

What is the InChIKey of 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene?

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

What are the key properties of 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene?

4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-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 4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene is sourced from PubChem (CID 163582926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).