4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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

C48H28O2 — CID 170688254

About 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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 170688254) has the molecular formula C48H28O2 and a molecular weight of 664.92 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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: 170688254
• Molecular Formula: C48H28O2
• Molecular Weight: 664.92 g/mol
• Exact Mass: 664.38
• IUPAC Name: 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c43)c2[2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H]
• InChI: InChI=1S/C48H28O2/c1-2-15-33-29(11-1)12-10-21-34(33)46-37-18-5-3-16-35(37)45(36-17-4-6-19-38(36)46)32-14-9-13-30(27-32)31-23-24-40-44(28-31)50-43-26-25-42-47(48(40)43)39-20-7-8-22-41(39)49-42/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: NFXZQDUWPTWPBI-XLKZZZAPSA-N
• XLogP: 13.95
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.92
LogP ≤ 5	13.95
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-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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 170688254) is 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c43)c2[2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H].

What is the InChIKey of 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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 NFXZQDUWPTWPBI-XLKZZZAPSA-N. The full InChI is InChI=1S/C48H28O2/c1-2-15-33-29(11-1)12-10-21-34(33)46-37-18-5-3-16-35(37)45(36-17-4-6-19-38(36)46)32-14-9-13-30(27-32)31-23-24-40-44(28-31)50-43-26-25-42-47(48(40)43)39-20-7-8-22-41(39)49-42/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

What are the key properties of 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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 664.92 g/mol, XLogP of 13.95, 3 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-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-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 170688254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).