8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene

C54H32O2 — CID 88882610

About 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene

8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene (PubChem CID 88882610) has the molecular formula C54H32O2 and a molecular weight of 712.85 g/mol. Its IUPAC name is 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene.

Molecular Properties

• Compound Name: 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene
• PubChem CID: 88882610
• Molecular Formula: C54H32O2
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.24
• IUPAC Name: 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene
• SMILES: C1=CC2c3cc4c(cc3OC2C(c2ccc3c5ccccc5c5ccccc5c3c2)=C1)oc1c(-c2ccc3c5ccccc5c5ccccc5c3c2)cccc14
• InChI: InChI=1S/C54H32O2/c1-3-15-39-35(11-1)37-13-5-7-17-41(37)47-27-31(23-25-43(39)47)33-19-9-21-45-49-29-50-46-22-10-20-34(54(46)56-52(50)30-51(49)55-53(33)45)32-24-26-44-40-16-4-2-12-36(40)38-14-6-8-18-42(38)48(44)28-32/h1-30,45,53H
• InChIKey: DORCQVBREVVDOB-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 22.37 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene?

The IUPAC name of 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene (CID 88882610) is 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene.

What is the SMILES notation for 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene?

The canonical SMILES for 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene is C1=CC2c3cc4c(cc3OC2C(c2ccc3c5ccccc5c5ccccc5c3c2)=C1)oc1c(-c2ccc3c5ccccc5c5ccccc5c3c2)cccc14.

What is the InChIKey of 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene?

The InChIKey is DORCQVBREVVDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O2/c1-3-15-39-35(11-1)37-13-5-7-17-41(37)47-27-31(23-25-43(39)47)33-19-9-21-45-49-29-50-46-22-10-20-34(54(46)56-52(50)30-51(49)55-53(33)45)32-24-26-44-40-16-4-2-12-36(40)38-14-6-8-18-42(38)48(44)28-32/h1-30,45,53H.

What are the key properties of 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene?

8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene has a molecular weight of 712.85 g/mol, XLogP of 14.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,16-di(triphenylen-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,16,18-octaene is sourced from PubChem (CID 88882610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).