9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C50H30O — CID 130188704

About 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 130188704) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 130188704
• Molecular Formula: C50H30O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.23
• IUPAC Name: 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5cc6oc7ccc8ccccc8c7c6c6ccccc56)ccc4c3)c3ccccc23)cc1
• InChI: InChI=1S/C50H30O/c1-2-13-32(14-3-1)47-40-18-8-10-20-42(40)48(43-21-11-9-19-41(43)47)36-25-23-33-28-35(24-22-34(33)29-36)44-30-46-50(39-17-7-6-16-38(39)44)49-37-15-5-4-12-31(37)26-27-45(49)51-46/h1-30H
• InChIKey: QKVHBMIAABPUHT-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	14.35
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 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 130188704) is 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5cc6oc7ccc8ccccc8c7c6c6ccccc56)ccc4c3)c3ccccc23)cc1.

What is the InChIKey of 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is QKVHBMIAABPUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-2-13-32(14-3-1)47-40-18-8-10-20-42(40)48(43-21-11-9-19-41(43)47)36-25-23-33-28-35(24-22-34(33)29-36)44-30-46-50(39-17-7-6-16-38(39)44)49-37-15-5-4-12-31(37)26-27-45(49)51-46/h1-30H.

What are the key properties of 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 646.79 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 130188704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).