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

C40H22O2S — CID 176743329

IUPAC7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
SMILESc1ccc2c(c1)sc1cc(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccoc6cc45)c4ccccc34)ccc12
InChIInChI=1S/C40H22O2S/c1-3-10-31-29(8-1)39(24-13-15-26-33-22-34-23(17-18-41-34)19-36(33)42-35(26)20-24)30-9-2-4-11-32(30)40(31)25-14-16-28-27-7-5-6-12-37(27)43-38(28)21-25/h1-22H
InChIKeyBYNDUPXNKKVHGH-UHFFFAOYSA-N
MW566.68 g/mol
LogP12.34
Rot. Bonds2

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

7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran (PubChem CID 176743329) has the molecular formula C40H22O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran.

Molecular Properties

Compound Name7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
PubChem CID176743329
Molecular FormulaC40H22O2S
Molecular Weight566.68 g/mol
Exact Mass566.13
IUPAC Name7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
SMILESc1ccc2c(c1)sc1cc(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccoc6cc45)c4ccccc34)ccc12
InChIInChI=1S/C40H22O2S/c1-3-10-31-29(8-1)39(24-13-15-26-33-22-34-23(17-18-41-34)19-36(33)42-35(26)20-24)30-9-2-4-11-32(30)40(31)25-14-16-28-27-7-5-6-12-37(27)43-38(28)21-25/h1-22H
InChIKeyBYNDUPXNKKVHGH-UHFFFAOYSA-N
XLogP12.34
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 512.34
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
10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176743671
7-(10-dibenzofuran-4-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176746173
7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
CID 176745382
15-dibenzothiophen-3-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90337199
12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 130213701
2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 176746333
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 163891654
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190567
2-dibenzothiophen-3-yl-4-(7-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 155380197
2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran
CID 118503667

Frequently Asked Questions

What is the IUPAC name of 7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran?
The IUPAC name of 7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran (CID 176743329) is 7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran.
What is the SMILES notation for 7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran?
The canonical SMILES for 7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran is c1ccc2c(c1)sc1cc(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccoc6cc45)c4ccccc34)ccc12.
What is the InChIKey of 7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran?
The InChIKey is BYNDUPXNKKVHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O2S/c1-3-10-31-29(8-1)39(24-13-15-26-33-22-34-23(17-18-41-34)19-36(33)42-35(26)20-24)30-9-2-4-11-32(30)40(31)25-14-16-28-27-7-5-6-12-37(27)43-38(28)21-25/h1-22H.
What are the key properties of 7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran?
7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran has a molecular weight of 566.68 g/mol, XLogP of 12.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran is sourced from PubChem (CID 176743329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).