16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene

C52H32O — CID 171447370

About 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene

16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene (PubChem CID 171447370) has the molecular formula C52H32O and a molecular weight of 672.83 g/mol. Its IUPAC name is 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
• PubChem CID: 171447370
• Molecular Formula: C52H32O
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.25
• IUPAC Name: 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2-c2c3ccccc3c(-c3ccc4ccc5c(oc6ccc7ccccc7c65)c4c3)c3ccccc23)cc1
• InChI: InChI=1S/C52H32O/c1-3-14-33(15-4-1)39-24-13-25-40(34-16-5-2-6-17-34)50(39)51-43-22-11-9-20-41(43)48(42-21-10-12-23-44(42)51)37-27-26-36-28-30-45-49-38-19-8-7-18-35(38)29-31-47(49)53-52(45)46(36)32-37/h1-32H
• InChIKey: MQADJOJQDFSKRN-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

The IUPAC name of 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene (CID 171447370) is 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene.

What is the SMILES notation for 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

The canonical SMILES for 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene is c1ccc(-c2cccc(-c3ccccc3)c2-c2c3ccccc3c(-c3ccc4ccc5c(oc6ccc7ccccc7c65)c4c3)c3ccccc23)cc1.

What is the InChIKey of 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

The InChIKey is MQADJOJQDFSKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32O/c1-3-14-33(15-4-1)39-24-13-25-40(34-16-5-2-6-17-34)50(39)51-43-22-11-9-20-41(43)48(42-21-10-12-23-44(42)51)37-27-26-36-28-30-45-49-38-19-8-7-18-35(38)29-31-47(49)53-52(45)46(36)32-37/h1-32H.

What are the key properties of 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene has a molecular weight of 672.83 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[10-(2,6-diphenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene is sourced from PubChem (CID 171447370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).