11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C44H27BO2 — CID 158344180

About 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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 158344180) has the molecular formula C44H27BO2 and a molecular weight of 598.51 g/mol. Its IUPAC name is 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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: 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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: 158344180
• Molecular Formula: C44H27BO2
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.21
• IUPAC Name: 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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(-c2c3ccccc3c(-c3ccc(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C44H27BO2/c1-2-12-29(13-3-1)42-32-14-4-6-16-34(32)43(35-17-7-5-15-33(35)42)30-24-22-28(23-25-30)31-26-40-44-41(27-31)47-39-21-11-9-19-37(39)45(44)36-18-8-10-20-38(36)46-40/h1-27H
• InChIKey: XJYDSPAHVITNPS-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 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 158344180) is 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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(-c2c3ccccc3c(-c3ccc(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)cc3)c3ccccc23)cc1.

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

What are the key properties of 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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 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 11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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 158344180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).