5-phenyl-17-(10-phenylanthracen-9-yl)-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

C44H27BO2 — CID 159640371

About 5-phenyl-17-(10-phenylanthracen-9-yl)-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-phenyl-17-(10-phenylanthracen-9-yl)-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 159640371) has the molecular formula C44H27BO2 and a molecular weight of 598.51 g/mol. Its IUPAC name is 5-phenyl-17-(10-phenylanthracen-9-yl)-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-phenyl-17-(10-phenylanthracen-9-yl)-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: 159640371
• Molecular Formula: C44H27BO2
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.21
• IUPAC Name: 5-phenyl-17-(10-phenylanthracen-9-yl)-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: c1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3c5ccccc5c(-c5ccccc5)c5ccccc35)cc2O4)cc1
• InChI: InChI=1S/C44H27BO2/c1-3-12-28(13-4-1)30-22-24-36-40(26-30)46-38-20-11-21-39-44(38)45(36)37-25-23-31(27-41(37)47-39)43-34-18-9-7-16-32(34)42(29-14-5-2-6-15-29)33-17-8-10-19-35(33)43/h1-27H
• InChIKey: MDLKAYLYRRLPLS-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-17-(10-phenylanthracen-9-yl)-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-phenyl-17-(10-phenylanthracen-9-yl)-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 159640371) is 5-phenyl-17-(10-phenylanthracen-9-yl)-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-phenyl-17-(10-phenylanthracen-9-yl)-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-phenyl-17-(10-phenylanthracen-9-yl)-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 c1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3c5ccccc5c(-c5ccccc5)c5ccccc35)cc2O4)cc1.

What is the InChIKey of 5-phenyl-17-(10-phenylanthracen-9-yl)-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 MDLKAYLYRRLPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27BO2/c1-3-12-28(13-4-1)30-22-24-36-40(26-30)46-38-20-11-21-39-44(38)45(36)37-25-23-31(27-41(37)47-39)43-34-18-9-7-16-32(34)42(29-14-5-2-6-15-29)33-17-8-10-19-35(33)43/h1-27H.

What are the key properties of 5-phenyl-17-(10-phenylanthracen-9-yl)-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-phenyl-17-(10-phenylanthracen-9-yl)-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 598.51 g/mol, XLogP of 9.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-17-(10-phenylanthracen-9-yl)-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 159640371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).