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

C54H32O2 — CID 170688279

About 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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 170688279) has the molecular formula C54H32O2 and a molecular weight of 745.04 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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: 170688279
• Molecular Formula: C54H32O2
• Molecular Weight: 745.04 g/mol
• Exact Mass: 744.44
• IUPAC Name: 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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(-c2c([2H])c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5c([2H])c(-c6c([2H])c([2H])c7c(oc8c([2H])c([2H])c9oc%10c([2H])c([2H])c([2H])c([2H])c%10c9c87)c6[2H])c([2H])c([2H])c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C54H32O2/c1-2-11-33(12-3-1)34-13-10-14-39(30-34)51-41-15-4-6-17-43(41)52(44-18-7-5-16-42(44)51)40-24-23-35-29-36(21-22-37(35)31-40)38-25-26-46-50(32-38)56-49-28-27-48-53(54(46)49)45-19-8-9-20-47(45)55-48/h1-32H/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,29D,30D,31D,32D
• InChIKey: CSOWNNKEEDTLNF-YSXIVWSZSA-N
• XLogP: 15.61
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.04
LogP ≤ 5	15.61
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-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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 170688279) is 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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(-c2c([2H])c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5c([2H])c(-c6c([2H])c([2H])c7c(oc8c([2H])c([2H])c9oc%10c([2H])c([2H])c([2H])c([2H])c%10c9c87)c6[2H])c([2H])c([2H])c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H].

What is the InChIKey of 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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 CSOWNNKEEDTLNF-YSXIVWSZSA-N. The full InChI is InChI=1S/C54H32O2/c1-2-11-33(12-3-1)34-13-10-14-39(30-34)51-41-15-4-6-17-43(41)52(44-18-7-5-16-42(44)51)40-24-23-35-29-36(21-22-37(35)31-40)38-25-26-46-50(32-38)56-49-28-27-48-53(54(46)49)45-19-8-9-20-47(45)55-48/h1-32H/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,29D,30D,31D,32D.

What are the key properties of 4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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 745.04 g/mol, XLogP of 15.61, 4 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-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-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 170688279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).