9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran

C52H30O2 — CID 153436628

IUPAC9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4)oc4c6ccccc6ccc54)cc3)c2c1[2H]
InChIInChI=1S/C52H30O2/c1-3-11-37-32(9-1)24-28-46-51(37)45-27-23-36(30-48(45)53-46)50-42-15-7-5-13-40(42)49(41-14-6-8-16-43(41)50)34-19-17-31(18-20-34)35-22-25-39-44-26-21-33-10-2-4-12-38(33)52(44)54-47(39)29-35/h1-30H/i5D,6D,7D,8D,13D,14D,15D,16D
InChIKeyZVGPSXUUMOSCFF-QJHGOAIKSA-N
MW694.86 g/mol
LogP15.10
Rot. Bonds3

About 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran

9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 153436628) has the molecular formula C52H30O2 and a molecular weight of 694.86 g/mol. Its IUPAC name is 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
PubChem CID153436628
Molecular FormulaC52H30O2
Molecular Weight694.86 g/mol
Exact Mass694.27
IUPAC Name9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4)oc4c6ccccc6ccc54)cc3)c2c1[2H]
InChIInChI=1S/C52H30O2/c1-3-11-37-32(9-1)24-28-46-51(37)45-27-23-36(30-48(45)53-46)50-42-15-7-5-13-40(42)49(41-14-6-8-16-43(41)50)34-19-17-31(18-20-34)35-22-25-39-44-26-21-33-10-2-4-12-38(33)52(44)54-47(39)29-35/h1-30H/i5D,6D,7D,8D,13D,14D,15D,16D
InChIKeyZVGPSXUUMOSCFF-QJHGOAIKSA-N
XLogP15.10
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran with MolForge

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Related Compounds

9-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153436552
9-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153436430
8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473799
9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653982
8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 153473773
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
9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 164830945
9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 170653690
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473731
9-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 156624949
10-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 153473544
9-[10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 134487734

Frequently Asked Questions

What is the IUPAC name of 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran (CID 153436628) is 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4)oc4c6ccccc6ccc54)cc3)c2c1[2H].
What is the InChIKey of 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The InChIKey is ZVGPSXUUMOSCFF-QJHGOAIKSA-N. The full InChI is InChI=1S/C52H30O2/c1-3-11-37-32(9-1)24-28-46-51(37)45-27-23-36(30-48(45)53-46)50-42-15-7-5-13-40(42)49(41-14-6-8-16-43(41)50)34-19-17-31(18-20-34)35-22-25-39-44-26-21-33-10-2-4-12-38(33)52(44)54-47(39)29-35/h1-30H/i5D,6D,7D,8D,13D,14D,15D,16D.
What are the key properties of 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 694.86 g/mol, XLogP of 15.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 153436628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).