8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C70H47BN4 — CID 164941552

About 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 164941552) has the molecular formula C70H47BN4 and a molecular weight of 954.99 g/mol. Its IUPAC name is 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 164941552
• Molecular Formula: C70H47BN4
• Molecular Weight: 954.99 g/mol
• Exact Mass: 954.39
• IUPAC Name: 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6ncccn6)cc3c54)c2)cc1
• InChI: InChI=1S/C70H47BN4/c1-7-20-48(21-8-1)54-32-34-63-65(44-54)74(61-40-56(50-24-11-3-12-25-50)38-57(41-61)51-26-13-4-14-27-51)67-46-60(70-72-36-19-37-73-70)47-68-69(67)71(63)64-35-33-55(49-22-9-2-10-23-49)45-66(64)75(68)62-42-58(52-28-15-5-16-29-52)39-59(43-62)53-30-17-6-18-31-53/h1-47H
• InChIKey: VDMJRJTYZPWRMH-UHFFFAOYSA-N
• XLogP: 16.23
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.99
LogP ≤ 5	16.23
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 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 164941552) is 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6ncccn6)cc3c54)c2)cc1.

What is the InChIKey of 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is VDMJRJTYZPWRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H47BN4/c1-7-20-48(21-8-1)54-32-34-63-65(44-54)74(61-40-56(50-24-11-3-12-25-50)38-57(41-61)51-26-13-4-14-27-51)67-46-60(70-72-36-19-37-73-70)47-68-69(67)71(63)64-35-33-55(49-22-9-2-10-23-49)45-66(64)75(68)62-42-58(52-28-15-5-16-29-52)39-59(43-62)53-30-17-6-18-31-53/h1-47H.

What are the key properties of 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 954.99 g/mol, XLogP of 16.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 164941552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).