8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C60H41BN2O — CID 171416496

About 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 171416496) has the molecular formula C60H41BN2O and a molecular weight of 816.81 g/mol. Its IUPAC name is 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171416496
• Molecular Formula: C60H41BN2O
• Molecular Weight: 816.81 g/mol
• Exact Mass: 816.33
• IUPAC Name: 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(Oc2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2ccccc2B4c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C60H41BN2O/c1-6-22-42(23-7-1)48-32-20-33-49(43-24-8-2-9-25-43)59(48)62-54-38-18-16-36-52(54)61-53-37-17-19-39-55(53)63(57-41-47(40-56(62)58(57)61)64-46-30-14-5-15-31-46)60-50(44-26-10-3-11-27-44)34-21-35-51(60)45-28-12-4-13-29-45/h1-41H
• InChIKey: XPGLDWCHKUXENV-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.81
LogP ≤ 5	14.23
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 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 171416496) is 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(Oc2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2ccccc2B4c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is XPGLDWCHKUXENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN2O/c1-6-22-42(23-7-1)48-32-20-33-49(43-24-8-2-9-25-43)59(48)62-54-38-18-16-36-52(54)61-53-37-17-19-39-55(53)63(57-41-47(40-56(62)58(57)61)64-46-30-14-5-15-31-46)60-50(44-26-10-3-11-27-44)34-21-35-51(60)45-28-12-4-13-29-45/h1-41H.

What are the key properties of 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 816.81 g/mol, XLogP of 14.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(2,6-diphenylphenyl)-11-phenoxy-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171416496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).