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

C40H22O2S — CID 176744811

IUPAC7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
SMILESc1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6occc6cc45)c4ccccc34)cccc12
InChIInChI=1S/C40H22O2S/c1-3-11-29-27(9-1)38(24-16-17-25-33-20-23-18-19-41-34(23)22-36(33)42-35(25)21-24)28-10-2-4-12-30(28)39(29)32-14-7-13-31-26-8-5-6-15-37(26)43-40(31)32/h1-22H
InChIKeyNEVGIKRIZNJKJL-UHFFFAOYSA-N
MW566.68 g/mol
LogP12.34
Rot. Bonds2

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

7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran (PubChem CID 176744811) has the molecular formula C40H22O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran.

Molecular Properties

Compound Name7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
PubChem CID176744811
Molecular FormulaC40H22O2S
Molecular Weight566.68 g/mol
Exact Mass566.13
IUPAC Name7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
SMILESc1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6occc6cc45)c4ccccc34)cccc12
InChIInChI=1S/C40H22O2S/c1-3-11-29-27(9-1)38(24-16-17-25-33-20-23-18-19-41-34(23)22-36(33)42-35(25)21-24)28-10-2-4-12-30(28)39(29)32-14-7-13-31-26-8-5-6-15-37(26)43-40(31)32/h1-22H
InChIKeyNEVGIKRIZNJKJL-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)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 174254686
7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176743329
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
8-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
CID 176743779
7-(10-dibenzofuran-4-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176746173
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
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
5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
CID 176742654
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
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
2-[3-[7-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170193079

Frequently Asked Questions

What is the IUPAC name of 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran?
The IUPAC name of 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran (CID 176744811) is 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran.
What is the SMILES notation for 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran?
The canonical SMILES for 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran is c1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6occc6cc45)c4ccccc34)cccc12.
What is the InChIKey of 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran?
The InChIKey is NEVGIKRIZNJKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O2S/c1-3-11-29-27(9-1)38(24-16-17-25-33-20-23-18-19-41-34(23)22-36(33)42-35(25)21-24)28-10-2-4-12-30(28)39(29)32-14-7-13-31-26-8-5-6-15-37(26)43-40(31)32/h1-22H.
What are the key properties of 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran?
7-(10-dibenzothiophen-4-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 7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran is sourced from PubChem (CID 176744811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).