7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran

C46H26O2S — CID 174254686

IUPAC7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
SMILESc1ccc(-c2coc3cc4oc5cc(-c6c7ccccc7c(-c7cccc8c7sc7ccccc78)c7ccccc67)ccc5c4cc23)cc1
InChIInChI=1S/C46H26O2S/c1-2-11-27(12-3-1)39-26-47-40-25-42-37(24-38(39)40)29-22-21-28(23-41(29)48-42)44-31-14-4-6-16-33(31)45(34-17-7-5-15-32(34)44)36-19-10-18-35-30-13-8-9-20-43(30)49-46(35)36/h1-26H
InChIKeyALMXLYIVMUENKL-UHFFFAOYSA-N
MW642.78 g/mol
LogP14.01
Rot. Bonds3

About 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran

7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran (PubChem CID 174254686) has the molecular formula C46H26O2S and a molecular weight of 642.78 g/mol. Its IUPAC name is 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran.

Molecular Properties

Compound Name7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
PubChem CID174254686
Molecular FormulaC46H26O2S
Molecular Weight642.78 g/mol
Exact Mass642.17
IUPAC Name7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
SMILESc1ccc(-c2coc3cc4oc5cc(-c6c7ccccc7c(-c7cccc8c7sc7ccccc78)c7ccccc67)ccc5c4cc23)cc1
InChIInChI=1S/C46H26O2S/c1-2-11-27(12-3-1)39-26-47-40-25-42-37(24-38(39)40)29-22-21-28(23-41(29)48-42)44-31-14-4-6-16-33(31)45(34-17-7-5-15-32(34)44)36-19-10-18-35-30-13-8-9-20-43(30)49-46(35)36/h1-26H
InChIKeyALMXLYIVMUENKL-UHFFFAOYSA-N
XLogP14.01
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
CID 176744811
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran
CID 176743215
2-dibenzothiophen-4-yl-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-yl)-6-phenyl-1,3,5-triazine
CID 146431796
18-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503509
2-dibenzothiophen-4-yl-4-[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723669
9-phenyl-2-[10-(3-phenyl-[1]benzofuro[6,5-b][1]benzofuran-7-yl)anthracen-9-yl]carbazole
CID 176744120
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
10-(10-dibenzothiophen-2-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran
CID 176744203
1-phenyl-6-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran
CID 176743575
3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 130186562
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 167346712

Frequently Asked Questions

What is the IUPAC name of 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran?
The IUPAC name of 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran (CID 174254686) is 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran.
What is the SMILES notation for 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran?
The canonical SMILES for 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran is c1ccc(-c2coc3cc4oc5cc(-c6c7ccccc7c(-c7cccc8c7sc7ccccc78)c7ccccc67)ccc5c4cc23)cc1.
What is the InChIKey of 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran?
The InChIKey is ALMXLYIVMUENKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O2S/c1-2-11-27(12-3-1)39-26-47-40-25-42-37(24-38(39)40)29-22-21-28(23-41(29)48-42)44-31-14-4-6-16-33(31)45(34-17-7-5-15-32(34)44)36-19-10-18-35-30-13-8-9-20-43(30)49-46(35)36/h1-26H.
What are the key properties of 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran?
7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran has a molecular weight of 642.78 g/mol, XLogP of 14.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran is sourced from PubChem (CID 174254686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).