8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C48H41BN2 — CID 167399552

About 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 167399552) has the molecular formula C48H41BN2 and a molecular weight of 656.68 g/mol. Its IUPAC name is 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 167399552
• Molecular Formula: C48H41BN2
• Molecular Weight: 656.68 g/mol
• Exact Mass: 656.34
• IUPAC Name: 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: CC(C)(c1ccccc1)c1cc2c3c(c1)N(c1ccccc1C(C)(C)c1ccccc1)c1ccccc1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C48H41BN2/c1-47(2,34-20-8-5-9-21-34)36-32-44-46-45(33-36)51(41-29-17-14-26-38(41)48(3,4)35-22-10-6-11-23-35)43-31-19-16-28-40(43)49(46)39-27-15-18-30-42(39)50(44)37-24-12-7-13-25-37/h5-33H,1-4H3
• InChIKey: VWYZAPLORJIJEO-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.68
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 167399552) is 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is CC(C)(c1ccccc1)c1cc2c3c(c1)N(c1ccccc1C(C)(C)c1ccccc1)c1ccccc1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is VWYZAPLORJIJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41BN2/c1-47(2,34-20-8-5-9-21-34)36-32-44-46-45(33-36)51(41-29-17-14-26-38(41)48(3,4)35-22-10-6-11-23-35)43-31-19-16-28-40(43)49(46)39-27-15-18-30-42(39)50(44)37-24-12-7-13-25-37/h5-33H,1-4H3.

What are the key properties of 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 656.68 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-phenyl-11-(2-phenylpropan-2-yl)-14-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 167399552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).