3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one

C49H36N2O2S2 — CID 146321325

IUPAC3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one
SMILESCC1(C)c2ccccc2N(c2sc3c(N4c5ccccc5C(C)(C)c5ccccc54)csc3c2-c2ccc3c(=O)c4ccccc4oc3c2)c2ccccc21
InChIInChI=1S/C49H36N2O2S2/c1-48(2)32-16-6-10-20-36(32)50(37-21-11-7-17-33(37)48)40-28-54-46-43(29-25-26-31-42(27-29)53-41-24-14-5-15-30(41)44(31)52)47(55-45(40)46)51-38-22-12-8-18-34(38)49(3,4)35-19-9-13-23-39(35)51/h5-28H,1-4H3
InChIKeyLZDILZAGHKHORU-UHFFFAOYSA-N
MW748.97 g/mol
LogP14.11
Rot. Bonds3

About 3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one

3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one (PubChem CID 146321325) has the molecular formula C49H36N2O2S2 and a molecular weight of 748.97 g/mol. Its IUPAC name is 3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one.

Molecular Properties

Compound Name3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one
PubChem CID146321325
Molecular FormulaC49H36N2O2S2
Molecular Weight748.97 g/mol
Exact Mass748.22
IUPAC Name3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one
SMILESCC1(C)c2ccccc2N(c2sc3c(N4c5ccccc5C(C)(C)c5ccccc54)csc3c2-c2ccc3c(=O)c4ccccc4oc3c2)c2ccccc21
InChIInChI=1S/C49H36N2O2S2/c1-48(2)32-16-6-10-20-36(32)50(37-21-11-7-17-33(37)48)40-28-54-46-43(29-25-26-31-42(27-29)53-41-24-14-5-15-30(41)44(31)52)47(55-45(40)46)51-38-22-12-8-18-34(38)49(3,4)35-19-9-13-23-39(35)51/h5-28H,1-4H3
InChIKeyLZDILZAGHKHORU-UHFFFAOYSA-N
XLogP14.11
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(9,9-dimethylacridin-10-yl)chromeno[3,2-b]xanthene-12,14-dione
CID 164765363
3-[4-[3,6-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one
CID 142288428
2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one
CID 168812357
3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one
CID 146175903
10-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-9,9-dimethylacridine
CID 157278592
3-(9,9-dimethylacridin-10-yl)-6,13-dimethylchromeno[3,2-b]xanthene-12,14-dione
CID 164765311
3-(9,9-dimethylacridin-10-yl)-6-(10,10-dimethyl-9H-anthracen-9-yl)xanthen-9-one
CID 121337021
6-deuterio-2-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one
CID 168812346
2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one
CID 168812429
14-[6-(9,9-dimethylacridin-10-yl)pyren-1-yl]-21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146213492
3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one
CID 121337039
3-[2-(9,9-dimethyl-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]xanthen-9-one
CID 146186208

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one?
The IUPAC name of 3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one (CID 146321325) is 3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one.
What is the SMILES notation for 3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one?
The canonical SMILES for 3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one is CC1(C)c2ccccc2N(c2sc3c(N4c5ccccc5C(C)(C)c5ccccc54)csc3c2-c2ccc3c(=O)c4ccccc4oc3c2)c2ccccc21.
What is the InChIKey of 3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one?
The InChIKey is LZDILZAGHKHORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2O2S2/c1-48(2)32-16-6-10-20-36(32)50(37-21-11-7-17-33(37)48)40-28-54-46-43(29-25-26-31-42(27-29)53-41-24-14-5-15-30(41)44(31)52)47(55-45(40)46)51-38-22-12-8-18-34(38)49(3,4)35-19-9-13-23-39(35)51/h5-28H,1-4H3.
What are the key properties of 3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one?
3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one has a molecular weight of 748.97 g/mol, XLogP of 14.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(9,9-dimethylacridin-10-yl)thieno[3,2-b]thiophen-6-yl]xanthen-9-one is sourced from PubChem (CID 146321325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).