11-[2-[10-(3-phenylphenyl)anthracen-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

C50H31BO2 — CID 154590860

About 11-[2-[10-(3-phenylphenyl)anthracen-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-[2-[10-(3-phenylphenyl)anthracen-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 154590860) has the molecular formula C50H31BO2 and a molecular weight of 674.61 g/mol. Its IUPAC name is 11-[2-[10-(3-phenylphenyl)anthracen-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-[2-[10-(3-phenylphenyl)anthracen-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: 154590860
• Molecular Formula: C50H31BO2
• Molecular Weight: 674.61 g/mol
• Exact Mass: 674.24
• IUPAC Name: 11-[2-[10-(3-phenylphenyl)anthracen-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(-c2cccc(-c3c4ccccc4c(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c4ccccc34)c2)cc1
• InChI: InChI=1S/C50H31BO2/c1-2-15-32(16-3-1)33-17-14-18-34(29-33)48-38-21-6-8-23-40(38)49(41-24-9-7-22-39(41)48)37-20-5-4-19-36(37)35-30-46-50-47(31-35)53-45-28-13-11-26-43(45)51(50)42-25-10-12-27-44(42)52-46/h1-31H
• InChIKey: HHRHQWCARDJYGG-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.61
LogP ≤ 5	11.39
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-[2-[10-(3-phenylphenyl)anthracen-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-[2-[10-(3-phenylphenyl)anthracen-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 154590860) is 11-[2-[10-(3-phenylphenyl)anthracen-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-[2-[10-(3-phenylphenyl)anthracen-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-[2-[10-(3-phenylphenyl)anthracen-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(-c2cccc(-c3c4ccccc4c(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c4ccccc34)c2)cc1.

What is the InChIKey of 11-[2-[10-(3-phenylphenyl)anthracen-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 HHRHQWCARDJYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31BO2/c1-2-15-32(16-3-1)33-17-14-18-34(29-33)48-38-21-6-8-23-40(38)49(41-24-9-7-22-39(41)48)37-20-5-4-19-36(37)35-30-46-50-47(31-35)53-45-28-13-11-26-43(45)51(50)42-25-10-12-27-44(42)52-46/h1-31H.

What are the key properties of 11-[2-[10-(3-phenylphenyl)anthracen-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-[2-[10-(3-phenylphenyl)anthracen-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 674.61 g/mol, XLogP of 11.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-[10-(3-phenylphenyl)anthracen-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 154590860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).