18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

C48H33BOSi — CID 162507299

About 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (PubChem CID 162507299) has the molecular formula C48H33BOSi and a molecular weight of 664.69 g/mol. Its IUPAC name is 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 162507299
• Molecular Formula: C48H33BOSi
• Molecular Weight: 664.69 g/mol
• Exact Mass: 664.24
• IUPAC Name: 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccc([Si]3(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4B4c5ccccc5Oc5cccc3c54)cc2)cc1
• InChI: InChI=1S/C48H33BOSi/c1-4-13-34(14-5-1)37-23-28-40(29-24-37)51(41-30-25-38(26-31-41)35-15-6-2-7-16-35)46-32-27-39(36-17-8-3-9-18-36)33-43(46)49-42-19-10-11-20-44(42)50-45-21-12-22-47(51)48(45)49/h1-33H
• InChIKey: XLUHRVOIDDFUNI-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.69
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (CID 162507299) is 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is c1ccc(-c2ccc([Si]3(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4B4c5ccccc5Oc5cccc3c54)cc2)cc1.

What is the InChIKey of 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is XLUHRVOIDDFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BOSi/c1-4-13-34(14-5-1)37-23-28-40(29-24-37)51(41-30-25-38(26-31-41)35-15-6-2-7-16-35)46-32-27-39(36-17-8-3-9-18-36)33-43(46)49-42-19-10-11-20-44(42)50-45-21-12-22-47(51)48(45)49/h1-33H.

What are the key properties of 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 664.69 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-14,14-bis(4-phenylphenyl)-8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 162507299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).