N,N,8,17-tetraphenyl-14-pyrimidin-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

C46H32BN5 — CID 153489675

About N,N,8,17-tetraphenyl-14-pyrimidin-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,8,17-tetraphenyl-14-pyrimidin-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 153489675) has the molecular formula C46H32BN5 and a molecular weight of 665.61 g/mol. Its IUPAC name is N,N,8,17-tetraphenyl-14-pyrimidin-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,8,17-tetraphenyl-14-pyrimidin-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: 153489675
• Molecular Formula: C46H32BN5
• Molecular Weight: 665.61 g/mol
• Exact Mass: 665.28
• IUPAC Name: N,N,8,17-tetraphenyl-14-pyrimidin-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(c2cncnc2)c2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1
• InChI: InChI=1S/C46H32BN5/c1-5-14-33(15-6-1)34-24-26-40-44(28-34)52(39-30-48-32-49-31-39)43-23-13-22-42-46(43)47(40)41-27-25-38(29-45(41)51(42)37-20-11-4-12-21-37)50(35-16-7-2-8-17-35)36-18-9-3-10-19-36/h1-32H
• InChIKey: JJBJWDVEHMOMNL-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 35.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.61
LogP ≤ 5	9.70
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,8,17-tetraphenyl-14-pyrimidin-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,8,17-tetraphenyl-14-pyrimidin-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 153489675) is N,N,8,17-tetraphenyl-14-pyrimidin-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,8,17-tetraphenyl-14-pyrimidin-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,8,17-tetraphenyl-14-pyrimidin-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(c2cncnc2)c2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1.

What is the InChIKey of N,N,8,17-tetraphenyl-14-pyrimidin-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 JJBJWDVEHMOMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32BN5/c1-5-14-33(15-6-1)34-24-26-40-44(28-34)52(39-30-48-32-49-31-39)43-23-13-22-42-46(43)47(40)41-27-25-38(29-45(41)51(42)37-20-11-4-12-21-37)50(35-16-7-2-8-17-35)36-18-9-3-10-19-36/h1-32H.

What are the key properties of N,N,8,17-tetraphenyl-14-pyrimidin-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,8,17-tetraphenyl-14-pyrimidin-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 665.61 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8,17-tetraphenyl-14-pyrimidin-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 153489675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).