N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

C58H40BN5 — CID 149249319

About N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (PubChem CID 149249319) has the molecular formula C58H40BN5 and a molecular weight of 817.81 g/mol. Its IUPAC name is N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• PubChem CID: 149249319
• Molecular Formula: C58H40BN5
• Molecular Weight: 817.81 g/mol
• Exact Mass: 817.34
• IUPAC Name: N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• SMILES: c1ccc(-c2ccc3c(c2)N(c2cnc(-c4ccccc4)nc2)c2cc(-c4ccccc4)cc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1
• InChI: InChI=1S/C58H40BN5/c1-7-19-41(20-8-1)44-31-33-51-53(35-44)64(50-39-60-58(61-40-50)43-23-11-3-12-24-43)56-37-45(42-21-9-2-10-22-42)36-55-57(56)59(51)52-34-32-49(38-54(52)63(55)48-29-17-6-18-30-48)62(46-25-13-4-14-26-46)47-27-15-5-16-28-47/h1-40H
• InChIKey: XNSTUJUTMQIAHJ-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 35.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.81
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The IUPAC name of N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (CID 149249319) is N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

What is the SMILES notation for N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The canonical SMILES for N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is c1ccc(-c2ccc3c(c2)N(c2cnc(-c4ccccc4)nc2)c2cc(-c4ccccc4)cc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1.

What is the InChIKey of N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The InChIKey is XNSTUJUTMQIAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40BN5/c1-7-19-41(20-8-1)44-31-33-51-53(35-44)64(50-39-60-58(61-40-50)43-23-11-3-12-24-43)56-37-45(42-21-9-2-10-22-42)36-55-57(56)59(51)52-34-32-49(38-54(52)63(55)48-29-17-6-18-30-48)62(46-25-13-4-14-26-46)47-27-15-5-16-28-47/h1-40H.

What are the key properties of N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine has a molecular weight of 817.81 g/mol, XLogP of 13.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 149249319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).