18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene

C48H28BNO3 — CID 144878922

About 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene

18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene (PubChem CID 144878922) has the molecular formula C48H28BNO3 and a molecular weight of 677.57 g/mol. Its IUPAC name is 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene.

Molecular Properties

• Compound Name: 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene
• PubChem CID: 144878922
• Molecular Formula: C48H28BNO3
• Molecular Weight: 677.57 g/mol
• Exact Mass: 677.22
• IUPAC Name: 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene
• SMILES: c1ccc(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2cc4c(cc2O3)oc2ccccc24)c2cc(-c3ccccc3)ccc2n5-c2ccccc2)cc1
• InChI: InChI=1S/C48H28BNO3/c1-4-12-29(13-5-1)31-20-21-40-35(22-31)36-25-38-44(27-41(36)50(40)33-16-8-3-9-17-33)52-46-23-32(30-14-6-2-7-15-30)24-47-48(46)49(38)39-26-37-34-18-10-11-19-42(34)51-43(37)28-45(39)53-47/h1-28H
• InChIKey: OVJVHMHXKUZNLZ-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 36.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.57
LogP ≤ 5	10.74
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 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene?

The IUPAC name of 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene (CID 144878922) is 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene.

What is the SMILES notation for 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene?

The canonical SMILES for 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene is c1ccc(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2cc4c(cc2O3)oc2ccccc24)c2cc(-c3ccccc3)ccc2n5-c2ccccc2)cc1.

What is the InChIKey of 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene?

The InChIKey is OVJVHMHXKUZNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BNO3/c1-4-12-29(13-5-1)31-20-21-40-35(22-31)36-25-38-44(27-41(36)50(40)33-16-8-3-9-17-33)52-46-23-32(30-14-6-2-7-15-30)24-47-48(46)49(38)39-26-37-34-18-10-11-19-42(34)51-43(37)28-45(39)53-47/h1-28H.

What are the key properties of 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene?

18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene has a molecular weight of 677.57 g/mol, XLogP of 10.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene is sourced from PubChem (CID 144878922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).