12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene

C48H30O2 — CID 170014185

About 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene

12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene (PubChem CID 170014185) has the molecular formula C48H30O2 and a molecular weight of 638.77 g/mol. Its IUPAC name is 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene.

Molecular Properties

• Compound Name: 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene
• PubChem CID: 170014185
• Molecular Formula: C48H30O2
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.22
• IUPAC Name: 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene
• SMILES: C1=Cc2oc3c(-c4c5ccccc5c(-c5cccc(-c6ccc7ccccc7c6)c5)c5ccccc45)c4oc5ccccc5c4cc3c2CC1
• InChI: InChI=1S/C48H30O2/c1-2-13-30-26-32(25-24-29(30)12-1)31-14-11-15-33(27-31)44-36-18-3-5-20-38(36)45(39-21-6-4-19-37(39)44)46-47-40(34-16-7-9-22-42(34)49-47)28-41-35-17-8-10-23-43(35)50-48(41)46/h1-7,9-16,18-28H,8,17H2
• InChIKey: PZYLJDNGRPMUOV-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene?

The IUPAC name of 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene (CID 170014185) is 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene.

What is the SMILES notation for 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene?

The canonical SMILES for 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene is C1=Cc2oc3c(-c4c5ccccc5c(-c5cccc(-c6ccc7ccccc7c6)c5)c5ccccc45)c4oc5ccccc5c4cc3c2CC1.

What is the InChIKey of 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene?

The InChIKey is PZYLJDNGRPMUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O2/c1-2-13-30-26-32(25-24-29(30)12-1)31-14-11-15-33(27-31)44-36-18-3-5-20-38(36)45(39-21-6-4-19-37(39)44)46-47-40(34-16-7-9-22-42(34)49-47)28-41-35-17-8-10-23-43(35)50-48(41)46/h1-7,9-16,18-28H,8,17H2.

What are the key properties of 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene?

12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene has a molecular weight of 638.77 g/mol, XLogP of 13.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene is sourced from PubChem (CID 170014185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).