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

C40H24O2 — CID 176745291

IUPAC7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4oc5c(ccc6occ(-c7ccccc7)c65)c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C40H24O2/c1-3-11-25(12-4-1)34-24-41-36-22-20-32-33-23-27(19-21-35(33)42-40(32)39(34)36)38-30-17-9-7-15-28(30)37(26-13-5-2-6-14-26)29-16-8-10-18-31(29)38/h1-24H/i7D,8D,9D,10D,15D,16D,17D,18D
InChIKeyWWGXOAYCMXRWBA-XJQREANESA-N
MW544.68 g/mol
LogP11.64
Rot. Bonds3

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

7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran (PubChem CID 176745291) has the molecular formula C40H24O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran.

Molecular Properties

Compound Name7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran
PubChem CID176745291
Molecular FormulaC40H24O2
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC Name7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4oc5c(ccc6occ(-c7ccccc7)c65)c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C40H24O2/c1-3-11-25(12-4-1)34-24-41-36-22-20-32-33-23-27(19-21-35(33)42-40(32)39(34)36)38-30-17-9-7-15-28(30)37(26-13-5-2-6-14-26)29-16-8-10-18-31(29)38/h1-24H/i7D,8D,9D,10D,15D,16D,17D,18D
InChIKeyWWGXOAYCMXRWBA-XJQREANESA-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

1-phenyl-7-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[4,5-b][1]benzofuran
CID 176743648
1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran
CID 176744343
7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran
CID 176744597
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran
CID 176744305
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
9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran
CID 176743936
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-phenyldibenzofuran
CID 153474920
1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176744419
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473731
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 165169832
1-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[4,5-b][1]benzofuran
CID 176745098
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran
CID 176744432

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran?
The IUPAC name of 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran (CID 176745291) is 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran.
What is the SMILES notation for 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran?
The canonical SMILES for 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5c(ccc6occ(-c7ccccc7)c65)c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran?
The InChIKey is WWGXOAYCMXRWBA-XJQREANESA-N. The full InChI is InChI=1S/C40H24O2/c1-3-11-25(12-4-1)34-24-41-36-22-20-32-33-23-27(19-21-35(33)42-40(32)39(34)36)38-30-17-9-7-15-28(30)37(26-13-5-2-6-14-26)29-16-8-10-18-31(29)38/h1-24H/i7D,8D,9D,10D,15D,16D,17D,18D.
What are the key properties of 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran?
7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-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 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1-phenyl-[1]benzofuro[4,5-b][1]benzofuran is sourced from PubChem (CID 176745291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).