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

C40H22O2S — CID 176742654

IUPAC5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
SMILESc1cc(-c2c3ccccc3c(-c3cccc4sc5ccccc5c34)c3ccccc23)c2c(c1)oc1cc3occc3cc12
InChIInChI=1S/C40H22O2S/c1-3-11-26-24(9-1)37(29-14-7-16-32-39(29)31-21-23-19-20-41-33(23)22-34(31)42-32)25-10-2-4-12-27(25)38(26)30-15-8-18-36-40(30)28-13-5-6-17-35(28)43-36/h1-22H
InChIKeyICVLOEREBPXTOL-UHFFFAOYSA-N
MW566.68 g/mol
LogP12.34
Rot. Bonds2

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

5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran (PubChem CID 176742654) has the molecular formula C40H22O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran.

Molecular Properties

Compound Name5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
PubChem CID176742654
Molecular FormulaC40H22O2S
Molecular Weight566.68 g/mol
Exact Mass566.13
IUPAC Name5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
SMILESc1cc(-c2c3ccccc3c(-c3cccc4sc5ccccc5c34)c3ccccc23)c2c(c1)oc1cc3occc3cc12
InChIInChI=1S/C40H22O2S/c1-3-11-26-24(9-1)37(29-14-7-16-32-39(29)31-21-23-19-20-41-33(23)22-34(31)42-32)25-10-2-4-12-27(25)38(26)30-15-8-18-36-40(30)28-13-5-6-17-35(28)43-36/h1-22H
InChIKeyICVLOEREBPXTOL-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

8-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[2,3-g][1]benzofuran
CID 176743961
7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
CID 176744811
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176743846
5-[3-[10-[3-(1-benzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 170212512
5-(10-dibenzothiophen-1-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314455
1-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 122415544
3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 167306846
1-[10-(11,11-dimethylbenzo[b]fluoren-2-yl)anthracen-9-yl]dibenzothiophene;bis(1-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]dibenzothiophene);1-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;1-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 165083193
3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran
CID 170212343
8-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
CID 176743779
2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
CID 166848565
8-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 122426064

Frequently Asked Questions

What is the IUPAC name of 5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran?
The IUPAC name of 5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran (CID 176742654) is 5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran.
What is the SMILES notation for 5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran?
The canonical SMILES for 5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran is c1cc(-c2c3ccccc3c(-c3cccc4sc5ccccc5c34)c3ccccc23)c2c(c1)oc1cc3occc3cc12.
What is the InChIKey of 5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran?
The InChIKey is ICVLOEREBPXTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O2S/c1-3-11-26-24(9-1)37(29-14-7-16-32-39(29)31-21-23-19-20-41-33(23)22-34(31)42-32)25-10-2-4-12-27(25)38(26)30-15-8-18-36-40(30)28-13-5-6-17-35(28)43-36/h1-22H.
What are the key properties of 5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran?
5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-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 5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran is sourced from PubChem (CID 176742654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).