2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione

C44H22O4S2 — CID 170440820

IUPAC2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione
SMILESO=c1c2ccc(-c3cccc4c3sc3ccccc34)cc2oc2c1ccc1oc3ccc(-c4cccc5c4sc4ccccc45)cc3c(=O)c12
InChIInChI=1S/C44H22O4S2/c45-40-31-17-15-24(26-10-6-12-30-28-8-2-4-14-38(28)50-44(26)30)22-36(31)48-42-32(40)18-20-35-39(42)41(46)33-21-23(16-19-34(33)47-35)25-9-5-11-29-27-7-1-3-13-37(27)49-43(25)29/h1-22H
InChIKeyQMMYYBWXRXHQIV-UHFFFAOYSA-N
MW678.79 g/mol
LogP12.28
Rot. Bonds2

About 2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione

2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione (PubChem CID 170440820) has the molecular formula C44H22O4S2 and a molecular weight of 678.79 g/mol. Its IUPAC name is 2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione.

Molecular Properties

Compound Name2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione
PubChem CID170440820
Molecular FormulaC44H22O4S2
Molecular Weight678.79 g/mol
Exact Mass678.10
IUPAC Name2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione
SMILESO=c1c2ccc(-c3cccc4c3sc3ccccc34)cc2oc2c1ccc1oc3ccc(-c4cccc5c4sc4ccccc45)cc3c(=O)c12
InChIInChI=1S/C44H22O4S2/c45-40-31-17-15-24(26-10-6-12-30-28-8-2-4-14-38(28)50-44(26)30)22-36(31)48-42-32(40)18-20-35-39(42)41(46)33-21-23(16-19-34(33)47-35)25-9-5-11-29-27-7-1-3-13-37(27)49-43(25)29/h1-22H
InChIKeyQMMYYBWXRXHQIV-UHFFFAOYSA-N
XLogP12.28
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one
CID 177106363
20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348416
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
2-[6-(9-oxoxanthen-3-yl)dibenzofuran-4-yl]xanthen-9-one
CID 69098478
21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene
CID 154600402
2,8-bis(4-dibenzofuran-1-ylphenyl)dibenzofuran;1,9-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene;1-(4-dibenzofuran-3-ylphenyl)-9-(4-dibenzofuran-4-ylphenyl)dibenzofuran
CID 165009748
7-dibenzothiophen-4-yl-1-fluoranthen-3-yldibenzofuran
CID 129100766
2,10-di(perylen-3-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440776
12-(7-dibenzothiophen-4-yldibenzofuran-4-yl)-[1]benzofuro[3,2-a]carbazole
CID 170277042
1-dibenzothiophen-4-yl-7-[7-[8-(6-dibenzothiophen-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]dibenzothiophen-3-yl]dibenzofuran
CID 137466636
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
2,10-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440758

Frequently Asked Questions

What is the IUPAC name of 2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione?
The IUPAC name of 2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione (CID 170440820) is 2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione.
What is the SMILES notation for 2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione?
The canonical SMILES for 2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione is O=c1c2ccc(-c3cccc4c3sc3ccccc34)cc2oc2c1ccc1oc3ccc(-c4cccc5c4sc4ccccc45)cc3c(=O)c12.
What is the InChIKey of 2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione?
The InChIKey is QMMYYBWXRXHQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22O4S2/c45-40-31-17-15-24(26-10-6-12-30-28-8-2-4-14-38(28)50-44(26)30)22-36(31)48-42-32(40)18-20-35-39(42)41(46)33-21-23(16-19-34(33)47-35)25-9-5-11-29-27-7-1-3-13-37(27)49-43(25)29/h1-22H.
What are the key properties of 2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione?
2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione has a molecular weight of 678.79 g/mol, XLogP of 12.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione is sourced from PubChem (CID 170440820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).