N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

C53H37BN4 — CID 153489673

About N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (PubChem CID 153489673) has the molecular formula C53H37BN4 and a molecular weight of 740.72 g/mol. Its IUPAC name is N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
• PubChem CID: 153489673
• Molecular Formula: C53H37BN4
• Molecular Weight: 740.72 g/mol
• Exact Mass: 740.31
• IUPAC Name: N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
• SMILES: c1ccc(-c2cc(-c3ccncc3)cc(N3c4ccccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cccc3c54)c2)cc1
• InChI: InChI=1S/C53H37BN4/c1-5-16-38(17-6-1)40-34-41(39-30-32-55-33-31-39)36-46(35-40)58-49-25-14-13-24-47(49)54-48-29-28-45(56(42-18-7-2-8-19-42)43-20-9-3-10-21-43)37-52(48)57(44-22-11-4-12-23-44)50-26-15-27-51(58)53(50)54/h1-37H
• InChIKey: ZDGCBJJPOLNFAR-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 22.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.72
LogP ≤ 5	11.97
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 N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The IUPAC name of N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (CID 153489673) is N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

What is the SMILES notation for N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The canonical SMILES for N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is c1ccc(-c2cc(-c3ccncc3)cc(N3c4ccccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cccc3c54)c2)cc1.

What is the InChIKey of N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The InChIKey is ZDGCBJJPOLNFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37BN4/c1-5-16-38(17-6-1)40-34-41(39-30-32-55-33-31-39)36-46(35-40)58-49-25-14-13-24-47(49)54-48-29-28-45(56(42-18-7-2-8-19-42)43-20-9-3-10-21-43)37-52(48)57(44-22-11-4-12-23-44)50-26-15-27-51(58)53(50)54/h1-37H.

What are the key properties of N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine has a molecular weight of 740.72 g/mol, XLogP of 11.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8-triphenyl-14-(3-phenyl-5-pyridin-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is sourced from PubChem (CID 153489673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).