33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene

C48H30BN3 — CID 140834870

About 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene

33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene (PubChem CID 140834870) has the molecular formula C48H30BN3 and a molecular weight of 659.60 g/mol. Its IUPAC name is 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene.

Molecular Properties

• Compound Name: 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene
• PubChem CID: 140834870
• Molecular Formula: C48H30BN3
• Molecular Weight: 659.60 g/mol
• Exact Mass: 659.25
• IUPAC Name: 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c5cc6c(cc5n(-c5ccccc5)c4ccc32)B2c3ccccc3-c3ccccc3N2c2ccccc2-6)cc1
• InChI: InChI=1S/C48H30BN3/c1-3-15-31(16-4-1)50-41-24-12-10-22-36(41)47-44(50)27-28-45-48(47)38-29-37-35-21-9-14-26-43(35)52-42-25-13-8-20-34(42)33-19-7-11-23-39(33)49(52)40(37)30-46(38)51(45)32-17-5-2-6-18-32/h1-30H
• InChIKey: SJJJMBAQXORTDQ-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 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene?

The IUPAC name of 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene (CID 140834870) is 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene.

What is the SMILES notation for 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene?

The canonical SMILES for 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene is c1ccc(-n2c3ccccc3c3c4c5cc6c(cc5n(-c5ccccc5)c4ccc32)B2c3ccccc3-c3ccccc3N2c2ccccc2-6)cc1.

What is the InChIKey of 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene?

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

What are the key properties of 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene?

33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-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 33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene is sourced from PubChem (CID 140834870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).