11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene

C42H24O2 — CID 164817981

About 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene

11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene (PubChem CID 164817981) has the molecular formula C42H24O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene.

Molecular Properties

• Compound Name: 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
• PubChem CID: 164817981
• Molecular Formula: C42H24O2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.21
• IUPAC Name: 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4ccc5oc6ccccc6c5c4c4c3oc3ccccc34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C42H24O2/c1-2-12-25(13-3-1)37-27-14-4-6-16-29(27)39(30-17-7-5-15-28(30)37)33-24-26-22-23-36-40(31-18-8-10-20-34(31)43-36)38(26)41-32-19-9-11-21-35(32)44-42(33)41/h1-24H/i1D,2D,3D,12D,13D
• InChIKey: ALERJKPQDCHYEB-AYAICNHJSA-N
• XLogP: 12.28
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	12.28
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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene?

The IUPAC name of 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene (CID 164817981) is 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene.

What is the SMILES notation for 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene?

The canonical SMILES for 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4ccc5oc6ccccc6c5c4c4c3oc3ccccc34)c3ccccc23)c([2H])c1[2H].

What is the InChIKey of 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene?

The InChIKey is ALERJKPQDCHYEB-AYAICNHJSA-N. The full InChI is InChI=1S/C42H24O2/c1-2-12-25(13-3-1)37-27-14-4-6-16-29(27)39(30-17-7-5-15-28(30)37)33-24-26-22-23-36-40(31-18-8-10-20-34(31)43-36)38(26)41-32-19-9-11-21-35(32)44-42(33)41/h1-24H/i1D,2D,3D,12D,13D.

What are the key properties of 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene?

11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene has a molecular weight of 565.68 g/mol, XLogP of 12.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene is sourced from PubChem (CID 164817981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).