2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran

C40H22O2S — CID 176744690

IUPAC2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
SMILESc1ccc2c(c1)oc1c2ccc2cc(-c3c4ccccc4c(-c4cccc5sc6ccccc6c45)c4ccccc34)oc21
InChIInChI=1S/C40H22O2S/c1-3-13-27-25(11-1)36(31-16-9-19-35-38(31)30-15-6-8-18-34(30)43-35)26-12-2-4-14-28(26)37(27)33-22-23-20-21-29-24-10-5-7-17-32(24)41-40(29)39(23)42-33/h1-22H
InChIKeyXNGPVFKQUIQGAP-UHFFFAOYSA-N
MW566.68 g/mol
LogP12.34
Rot. Bonds2

About 2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran

2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran (PubChem CID 176744690) has the molecular formula C40H22O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran.

Molecular Properties

Compound Name2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
PubChem CID176744690
Molecular FormulaC40H22O2S
Molecular Weight566.68 g/mol
Exact Mass566.13
IUPAC Name2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
SMILESc1ccc2c(c1)oc1c2ccc2cc(-c3c4ccccc4c(-c4cccc5sc6ccccc6c45)c4ccccc34)oc21
InChIInChI=1S/C40H22O2S/c1-3-13-27-25(11-1)36(31-16-9-19-35-38(31)30-15-6-8-18-34(30)43-35)26-12-2-4-14-28(26)37(27)33-22-23-20-21-29-24-10-5-7-17-32(24)41-40(29)39(23)42-33/h1-22H
InChIKeyXNGPVFKQUIQGAP-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

2-(10-dibenzofuran-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
CID 176744869
2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176744318
4-(10-dibenzothiophen-1-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran
CID 176745848
2-(10-dibenzofuran-4-ylanthracen-9-yl)benzo[g][1]benzofuran
CID 174306733
10-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 122415638
8-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 122426064
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176744579
7-(10-dibenzothiophen-1-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran
CID 176743287
2-(10-dibenzofuran-1-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176743173
16-[4-(10-dibenzofuran-4-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185868
2-(2-dibenzofuran-4-yl-6-dibenzothiophen-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402570
2-dibenzofuran-4-yl-4-dibenzothiophen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 163883122

Frequently Asked Questions

What is the IUPAC name of 2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?
The IUPAC name of 2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran (CID 176744690) is 2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran.
What is the SMILES notation for 2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?
The canonical SMILES for 2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran is c1ccc2c(c1)oc1c2ccc2cc(-c3c4ccccc4c(-c4cccc5sc6ccccc6c45)c4ccccc34)oc21.
What is the InChIKey of 2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?
The InChIKey is XNGPVFKQUIQGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O2S/c1-3-13-27-25(11-1)36(31-16-9-19-35-38(31)30-15-6-8-18-34(30)43-35)26-12-2-4-14-28(26)37(27)33-22-23-20-21-29-24-10-5-7-17-32(24)41-40(29)39(23)42-33/h1-22H.
What are the key properties of 2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?
2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-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 2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran is sourced from PubChem (CID 176744690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).