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

C40H24O2 — CID 176744945

IUPAC10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4c5ccoc5cc5c4oc4ccccc45)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C40H24O2/c1-2-10-25(11-3-1)37-29-13-4-6-15-31(29)38(32-16-7-5-14-30(32)37)26-18-20-27(21-19-26)39-33-22-23-41-36(33)24-34-28-12-8-9-17-35(28)42-40(34)39/h1-24H/i4D,5D,6D,7D,13D,14D,15D,16D
InChIKeyCTASWZNHKHBYDW-YCCSPNNJSA-N
MW544.68 g/mol
LogP11.64
Rot. Bonds3

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

10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran (PubChem CID 176744945) has the molecular formula C40H24O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran.

Molecular Properties

Compound Name10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran
PubChem CID176744945
Molecular FormulaC40H24O2
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC Name10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4c5ccoc5cc5c4oc4ccccc45)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C40H24O2/c1-2-10-25(11-3-1)37-29-13-4-6-15-31(29)38(32-16-7-5-14-30(32)37)26-18-20-27(21-19-26)39-33-22-23-41-36(33)24-34-28-12-8-9-17-35(28)42-40(34)39/h1-24H/i4D,5D,6D,7D,13D,14D,15D,16D
InChIKeyCTASWZNHKHBYDW-YCCSPNNJSA-N
XLogP11.64
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 176751785
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran
CID 176745693
10-[10-(2-phenylphenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran
CID 176743072
2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 153474857
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[5,6-b][1]benzofuran
CID 176744151
2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 177271094
10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176743671
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473731
3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran
CID 170662489
1,3,4-trideuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 176786288
7,8,9,10-tetradeuterio-5-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 176840786
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-e][1]benzofuran
CID 176743099

Frequently Asked Questions

What is the IUPAC name of 10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran?
The IUPAC name of 10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran (CID 176744945) is 10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran.
What is the SMILES notation for 10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran?
The canonical SMILES for 10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4c5ccoc5cc5c4oc4ccccc45)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran?
The InChIKey is CTASWZNHKHBYDW-YCCSPNNJSA-N. The full InChI is InChI=1S/C40H24O2/c1-2-10-25(11-3-1)37-29-13-4-6-15-31(29)38(32-16-7-5-14-30(32)37)26-18-20-27(21-19-26)39-33-22-23-41-36(33)24-34-28-12-8-9-17-35(28)42-40(34)39/h1-24H/i4D,5D,6D,7D,13D,14D,15D,16D.
What are the key properties of 10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran?
10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran has a molecular weight of 544.68 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran is sourced from PubChem (CID 176744945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).