4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C38H22O2 — CID 166587579

About 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 166587579) has the molecular formula C38H22O2 and a molecular weight of 524.68 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 166587579
• Molecular Formula: C38H22O2
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.25
• IUPAC Name: 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c4c(oc5c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c([2H])c7c6c54)c3[2H])c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C38H22O2/c1-2-10-23(11-3-1)35-25-12-4-6-14-27(25)36(28-15-7-5-13-26(28)35)24-18-19-30-34(22-24)40-33-21-20-32-37(38(30)33)29-16-8-9-17-31(29)39-32/h1-22H/i1D,2D,3D,8D,9D,10D,11D,16D,17D,18D,19D,20D,21D,22D
• InChIKey: UPMATDVEUYQPFW-DXNQCWLCSA-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	524.68
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 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 166587579) is 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c4c(oc5c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c([2H])c7c6c54)c3[2H])c3ccccc23)c([2H])c1[2H].

What is the InChIKey of 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

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

What are the key properties of 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 524.68 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 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 166587579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).