34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene

C48H30BN3 — CID 140834984

About 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene

34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene (PubChem CID 140834984) has the molecular formula C48H30BN3 and a molecular weight of 659.60 g/mol. Its IUPAC name is 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene.

Molecular Properties

• Compound Name: 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
• PubChem CID: 140834984
• Molecular Formula: C48H30BN3
• Molecular Weight: 659.60 g/mol
• Exact Mass: 659.25
• IUPAC Name: 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c5c6c(ccc5n(-c5ccccc5)c4c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-6)cc1
• InChI: InChI=1S/C48H30BN3/c1-3-15-31(16-4-1)50-41-24-12-8-21-35(41)36-27-28-38-46-44(51(48(38)47(36)50)32-17-5-2-6-18-32)30-29-40-45(46)37-22-10-14-26-43(37)52-42-25-13-9-20-34(42)33-19-7-11-23-39(33)49(40)52/h1-30H
• InChIKey: PHKJHUBWZAYQPQ-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.60
LogP ≤ 5	10.79
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 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene?

The IUPAC name of 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene (CID 140834984) is 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene.

What is the SMILES notation for 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene?

The canonical SMILES for 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene is c1ccc(-n2c3ccccc3c3ccc4c5c6c(ccc5n(-c5ccccc5)c4c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-6)cc1.

What is the InChIKey of 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene?

The InChIKey is PHKJHUBWZAYQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BN3/c1-3-15-31(16-4-1)50-41-24-12-8-21-35(41)36-27-28-38-46-44(51(48(38)47(36)50)32-17-5-2-6-18-32)30-29-40-45(46)37-22-10-14-26-43(37)52-42-25-13-9-20-34(42)33-19-7-11-23-39(33)49(40)52/h1-30H.

What are the key properties of 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene?

34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene has a molecular weight of 659.60 g/mol, XLogP of 10.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene is sourced from PubChem (CID 140834984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).