11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

C64H38O2 — CID 88568977

About 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (PubChem CID 88568977) has the molecular formula C64H38O2 and a molecular weight of 839.01 g/mol. Its IUPAC name is 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.

Molecular Properties

• Compound Name: 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
• PubChem CID: 88568977
• Molecular Formula: C64H38O2
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.29
• IUPAC Name: 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
• SMILES: c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3cccc(-c4cccc5ccccc45)c3)c3cc(-c4cc5c6ccccc6oc5c5c4oc4ccccc45)ccc23)c1
• InChI: InChI=1S/C64H38O2/c1-3-23-46-39(15-1)17-13-29-48(46)41-19-11-21-44(35-41)60-51-26-5-6-27-52(51)61(45-22-12-20-42(36-45)49-30-14-18-40-16-2-4-24-47(40)49)56-37-43(33-34-53(56)60)55-38-57-50-25-7-9-31-58(50)65-64(57)62-54-28-8-10-32-59(54)66-63(55)62/h1-38H
• InChIKey: JIZYKMSHKUWLEN-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	18.43
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 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?

The IUPAC name of 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (CID 88568977) is 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.

What is the SMILES notation for 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?

The canonical SMILES for 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3cccc(-c4cccc5ccccc45)c3)c3cc(-c4cc5c6ccccc6oc5c5c4oc4ccccc45)ccc23)c1.

What is the InChIKey of 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?

The InChIKey is JIZYKMSHKUWLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38O2/c1-3-23-46-39(15-1)17-13-29-48(46)41-19-11-21-44(35-41)60-51-26-5-6-27-52(51)61(45-22-12-20-42(36-45)49-30-14-18-40-16-2-4-24-47(40)49)56-37-43(33-34-53(56)60)55-38-57-50-25-7-9-31-58(50)65-64(57)62-54-28-8-10-32-59(54)66-63(55)62/h1-38H.

What are the key properties of 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?

11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene has a molecular weight of 839.01 g/mol, XLogP of 18.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is sourced from PubChem (CID 88568977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).