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-(4-naphthalen-2-ylphenyl)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

C58H34O2 — CID 170688349

IUPAC4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)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])c2c(oc3c([2H])c([2H])c4oc5c([2H])c(-c6c([2H])c([2H])c7c([2H])c(-c8c9c([2H])c([2H])c([2H])c([2H])c9c(-c9ccc(-c%10ccc%11ccccc%11c%10)cc9)c9c([2H])c([2H])c([2H])c([2H])c89)c([2H])c([2H])c7c6[2H])c([2H])c([2H])c5c4c32)c1[2H]
InChIInChI=1S/C58H34O2/c1-2-10-38-31-39(22-19-35(38)9-1)36-17-20-37(21-18-36)55-45-11-3-5-13-47(45)56(48-14-6-4-12-46(48)55)44-26-25-40-32-41(23-24-42(40)33-44)43-27-28-50-54(34-43)60-53-30-29-52-57(58(50)53)49-15-7-8-16-51(49)59-52/h1-34H/i3D,4D,5D,6D,7D,8D,11D,12D,13D,14D,15D,16D,23D,24D,25D,26D,27D,28D,29D,30D,32D,33D,34D
InChIKeyPUQHXTKIESPSEV-NTPFLFOQSA-N
MW786.05 g/mol
LogP16.77
Rot. Bonds4

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-(4-naphthalen-2-ylphenyl)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-(4-naphthalen-2-ylphenyl)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 170688349) has the molecular formula C58H34O2 and a molecular weight of 786.05 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-(4-naphthalen-2-ylphenyl)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 Name4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)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 CID170688349
Molecular FormulaC58H34O2
Molecular Weight786.05 g/mol
Exact Mass785.40
IUPAC Name4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)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])c2c(oc3c([2H])c([2H])c4oc5c([2H])c(-c6c([2H])c([2H])c7c([2H])c(-c8c9c([2H])c([2H])c([2H])c([2H])c9c(-c9ccc(-c%10ccc%11ccccc%11c%10)cc9)c9c([2H])c([2H])c([2H])c([2H])c89)c([2H])c([2H])c7c6[2H])c([2H])c([2H])c5c4c32)c1[2H]
InChIInChI=1S/C58H34O2/c1-2-10-38-31-39(22-19-35(38)9-1)36-17-20-37(21-18-36)55-45-11-3-5-13-47(45)56(48-14-6-4-12-46(48)55)44-26-25-40-32-41(23-24-42(40)33-44)43-27-28-50-54(34-43)60-53-30-29-52-57(58(50)53)49-15-7-8-16-51(49)59-52/h1-34H/i3D,4D,5D,6D,7D,8D,11D,12D,13D,14D,15D,16D,23D,24D,25D,26D,27D,28D,29D,30D,32D,33D,34D
InChIKeyPUQHXTKIESPSEV-NTPFLFOQSA-N
XLogP16.77
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.05
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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-(4-naphthalen-2-ylphenyl)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 with MolForge

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Related Compounds

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
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 169293319
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-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 170688308
2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-7-naphthalen-2-yldibenzofuran
CID 167406941
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406674
1,2,4,5,6,8,9,10-octadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 177072267
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
6-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170688237
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167406237
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-pentadeuteriophenyl)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 166587468
1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 167406531
1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663440

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-(4-naphthalen-2-ylphenyl)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-(4-naphthalen-2-ylphenyl)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 170688349) 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-(4-naphthalen-2-ylphenyl)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-(4-naphthalen-2-ylphenyl)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-(4-naphthalen-2-ylphenyl)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])c2c(oc3c([2H])c([2H])c4oc5c([2H])c(-c6c([2H])c([2H])c7c([2H])c(-c8c9c([2H])c([2H])c([2H])c([2H])c9c(-c9ccc(-c%10ccc%11ccccc%11c%10)cc9)c9c([2H])c([2H])c([2H])c([2H])c89)c([2H])c([2H])c7c6[2H])c([2H])c([2H])c5c4c32)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-(4-naphthalen-2-ylphenyl)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 PUQHXTKIESPSEV-NTPFLFOQSA-N. The full InChI is InChI=1S/C58H34O2/c1-2-10-38-31-39(22-19-35(38)9-1)36-17-20-37(21-18-36)55-45-11-3-5-13-47(45)56(48-14-6-4-12-46(48)55)44-26-25-40-32-41(23-24-42(40)33-44)43-27-28-50-54(34-43)60-53-30-29-52-57(58(50)53)49-15-7-8-16-51(49)59-52/h1-34H/i3D,4D,5D,6D,7D,8D,11D,12D,13D,14D,15D,16D,23D,24D,25D,26D,27D,28D,29D,30D,32D,33D,34D.
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-(4-naphthalen-2-ylphenyl)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-(4-naphthalen-2-ylphenyl)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 786.05 g/mol, XLogP of 16.77, 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-(4-naphthalen-2-ylphenyl)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 170688349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).