12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene

C50H32O2 — CID 149414760

About 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene

12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene (PubChem CID 149414760) has the molecular formula C50H32O2 and a molecular weight of 664.80 g/mol. Its IUPAC name is 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene.

Molecular Properties

• Compound Name: 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene
• PubChem CID: 149414760
• Molecular Formula: C50H32O2
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.24
• IUPAC Name: 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene
• SMILES: C1=Cc2c(oc3c(-c4cccc(-c5c6ccccc6c(-c6ccc(-c7ccccc7)cc6)c6ccccc56)c4)c4oc5ccccc5c4cc23)CC1
• InChI: InChI=1S/C50H32O2/c1-2-13-31(14-3-1)32-25-27-33(28-26-32)46-38-19-4-6-21-40(38)47(41-22-7-5-20-39(41)46)34-15-12-16-35(29-34)48-49-42(36-17-8-10-23-44(36)51-49)30-43-37-18-9-11-24-45(37)52-50(43)48/h1-10,12-23,25-30H,11,24H2
• InChIKey: YRYOWBUZEJLCIK-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	14.27
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-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene?

The IUPAC name of 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene (CID 149414760) is 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene.

What is the SMILES notation for 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene?

The canonical SMILES for 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene is C1=Cc2c(oc3c(-c4cccc(-c5c6ccccc6c(-c6ccc(-c7ccccc7)cc6)c6ccccc56)c4)c4oc5ccccc5c4cc23)CC1.

What is the InChIKey of 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene?

The InChIKey is YRYOWBUZEJLCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32O2/c1-2-13-31(14-3-1)32-25-27-33(28-26-32)46-38-19-4-6-21-40(38)47(41-22-7-5-20-39(41)46)34-15-12-16-35(29-34)48-49-42(36-17-8-10-23-44(36)51-49)30-43-37-18-9-11-24-45(37)52-50(43)48/h1-10,12-23,25-30H,11,24H2.

What are the key properties of 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene?

12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene has a molecular weight of 664.80 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),18-octaene is sourced from PubChem (CID 149414760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).