12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C38H22O2 — CID 129119405

About 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 129119405) has the molecular formula C38H22O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
• PubChem CID: 129119405
• Molecular Formula: C38H22O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.19
• IUPAC Name: 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4oc5ccccc5c4c4oc5ccccc5c34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C38H22O2/c1-2-12-23(13-3-1)34-24-14-4-6-16-26(24)35(27-17-7-5-15-25(27)34)30-22-33-37(29-19-9-10-20-31(29)39-33)38-36(30)28-18-8-11-21-32(28)40-38/h1-22H/i1D,2D,3D,12D,13D
• InChIKey: CKECYFWPYLDRLF-AYAICNHJSA-N
• XLogP: 11.13
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	11.13
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-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The IUPAC name of 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 129119405) is 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

What is the SMILES notation for 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The canonical SMILES for 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4oc5ccccc5c4c4oc5ccccc5c34)c3ccccc23)c([2H])c1[2H].

What is the InChIKey of 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The InChIKey is CKECYFWPYLDRLF-AYAICNHJSA-N. The full InChI is InChI=1S/C38H22O2/c1-2-12-23(13-3-1)34-24-14-4-6-16-26(24)35(27-17-7-5-15-25(27)34)30-22-33-37(29-19-9-10-20-31(29)39-33)38-36(30)28-18-8-11-21-32(28)40-38/h1-22H/i1D,2D,3D,12D,13D.

What are the key properties of 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 515.62 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 129119405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).