5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C34H27BO2 — CID 161077595

About 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 161077595) has the molecular formula C34H27BO2 and a molecular weight of 478.40 g/mol. Its IUPAC name is 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 161077595
• Molecular Formula: C34H27BO2
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.21
• IUPAC Name: 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3ccc(C(C)C)cc3)cc2O4)cc1
• InChI: InChI=1S/C34H27BO2/c1-21(2)23-11-13-25(14-12-23)27-16-18-29-33(20-27)37-31-6-4-5-30-34(31)35(29)28-17-15-26(19-32(28)36-30)24-9-7-22(3)8-10-24/h4-21H,1-3H3
• InChIKey: DUKIJHQLCXCWSR-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.40
LogP ≤ 5	7.18
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 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 161077595) is 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3ccc(C(C)C)cc3)cc2O4)cc1.

What is the InChIKey of 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is DUKIJHQLCXCWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BO2/c1-21(2)23-11-13-25(14-12-23)27-16-18-29-33(20-27)37-31-6-4-5-30-34(31)35(29)28-17-15-26(19-32(28)36-30)24-9-7-22(3)8-10-24/h4-21H,1-3H3.

What are the key properties of 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 478.40 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 161077595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).