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

C40H22O2S — CID 176743008

IUPAC9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
SMILESc1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4cccc5c4oc4c6ccoc6ccc54)c4ccccc34)cccc12
InChIInChI=1S/C40H22O2S/c1-3-12-26-24(10-1)36(32-16-7-14-28-29-19-20-34-31(21-22-41-34)38(29)42-39(28)32)25-11-2-4-13-27(25)37(26)33-17-8-15-30-23-9-5-6-18-35(23)43-40(30)33/h1-22H
InChIKeyLYNNWFGDFVRILS-UHFFFAOYSA-N
MW566.68 g/mol
LogP12.34
Rot. Bonds2

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

9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran (PubChem CID 176743008) has the molecular formula C40H22O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran.

Molecular Properties

Compound Name9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
PubChem CID176743008
Molecular FormulaC40H22O2S
Molecular Weight566.68 g/mol
Exact Mass566.13
IUPAC Name9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
SMILESc1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4cccc5c4oc4c6ccoc6ccc54)c4ccccc34)cccc12
InChIInChI=1S/C40H22O2S/c1-3-12-26-24(10-1)36(32-16-7-14-28-29-19-20-34-31(21-22-41-34)38(29)42-39(28)32)25-11-2-4-13-27(25)37(26)33-17-8-15-30-23-9-5-6-18-35(23)43-40(30)33/h1-22H
InChIKeyLYNNWFGDFVRILS-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

9-(10-dibenzofuran-1-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176744625
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176744579
2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran
CID 134420414
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
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-1-benzofuran
CID 151717363
1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran
CID 176745958
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
16-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-oxa-3-thiahexacyclo[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-undecaene
CID 130185744
2,6-bis(10-dibenzothiophen-1-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-3-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran;8-[10-[6-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)dibenzofuran-2-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 162050752
10-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 122415638
5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 177271097

Frequently Asked Questions

What is the IUPAC name of 9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?
The IUPAC name of 9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran (CID 176743008) is 9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran.
What is the SMILES notation for 9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?
The canonical SMILES for 9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran is c1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4cccc5c4oc4c6ccoc6ccc54)c4ccccc34)cccc12.
What is the InChIKey of 9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?
The InChIKey is LYNNWFGDFVRILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O2S/c1-3-12-26-24(10-1)36(32-16-7-14-28-29-19-20-34-31(21-22-41-34)38(29)42-39(28)32)25-11-2-4-13-27(25)37(26)33-17-8-15-30-23-9-5-6-18-35(23)43-40(30)33/h1-22H.
What are the key properties of 9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?
9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-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 9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran is sourced from PubChem (CID 176743008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).