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

C40H22O2S — CID 176743671

IUPAC10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
SMILESc1ccc2c(c1)oc1c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)c3ccoc3cc12
InChIInChI=1S/C40H22O2S/c1-3-13-29-27(11-1)37(23-17-18-26-25-10-6-8-16-35(25)43-36(26)21-23)28-12-2-4-14-30(28)38(29)39-31-19-20-41-34(31)22-32-24-9-5-7-15-33(24)42-40(32)39/h1-22H
InChIKeyDZJHYPKILQDVFY-UHFFFAOYSA-N
MW566.68 g/mol
LogP12.34
Rot. Bonds2

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

10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran (PubChem CID 176743671) has the molecular formula C40H22O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran.

Molecular Properties

Compound Name10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
PubChem CID176743671
Molecular FormulaC40H22O2S
Molecular Weight566.68 g/mol
Exact Mass566.13
IUPAC Name10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
SMILESc1ccc2c(c1)oc1c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)c3ccoc3cc12
InChIInChI=1S/C40H22O2S/c1-3-13-29-27(11-1)37(23-17-18-26-25-10-6-8-16-35(25)43-36(26)21-23)28-12-2-4-14-30(28)38(29)39-31-19-20-41-34(31)22-32-24-9-5-7-15-33(24)42-40(32)39/h1-22H
InChIKeyDZJHYPKILQDVFY-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

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
7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176743329
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
CID 176745382
10-[10-(2-phenylphenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran
CID 176743072
10-(10-dibenzothiophen-3-ylanthracen-9-yl)-2-naphthalen-2-yl-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 174254716
10-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran
CID 176744945
3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
CID 176746012
12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[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 163540975
4-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[3,2-f][1]benzofuran
CID 176744927
2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran
CID 118503667
2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 176746333

Frequently Asked Questions

What is the IUPAC name of 10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran?
The IUPAC name of 10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran (CID 176743671) is 10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran.
What is the SMILES notation for 10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran?
The canonical SMILES for 10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran is c1ccc2c(c1)oc1c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)c3ccoc3cc12.
What is the InChIKey of 10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran?
The InChIKey is DZJHYPKILQDVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O2S/c1-3-13-29-27(11-1)37(23-17-18-26-25-10-6-8-16-35(25)43-36(26)21-23)28-12-2-4-14-30(28)38(29)39-31-19-20-41-34(31)22-32-24-9-5-7-15-33(24)42-40(32)39/h1-22H.
What are the key properties of 10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran?
10-(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 10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran is sourced from PubChem (CID 176743671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).