2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione

C40H44O2S2 — CID 132505787

IUPAC2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione
SMILESCCCCCCCCc1ccc2sc3cc4cc5c(=O)c6cc(CCCCCCCC)ccc6sc5cc4cc3c(=O)c2c1
InChIInChI=1S/C40H44O2S2/c1-3-5-7-9-11-13-15-27-17-19-35-31(21-27)39(41)33-23-29-26-38-34(24-30(29)25-37(33)43-35)40(42)32-22-28(18-20-36(32)44-38)16-14-12-10-8-6-4-2/h17-26H,3-16H2,1-2H3
InChIKeyRJGFWDQNLIIQLO-UHFFFAOYSA-N
MW620.92 g/mol
LogP12.10
Rot. Bonds14

About 2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione

2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione (PubChem CID 132505787) has the molecular formula C40H44O2S2 and a molecular weight of 620.92 g/mol. Its IUPAC name is 2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione.

Molecular Properties

Compound Name2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione
PubChem CID132505787
Molecular FormulaC40H44O2S2
Molecular Weight620.92 g/mol
Exact Mass620.28
IUPAC Name2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione
SMILESCCCCCCCCc1ccc2sc3cc4cc5c(=O)c6cc(CCCCCCCC)ccc6sc5cc4cc3c(=O)c2c1
InChIInChI=1S/C40H44O2S2/c1-3-5-7-9-11-13-15-27-17-19-35-31(21-27)39(41)33-23-29-26-38-34(24-30(29)25-37(33)43-35)40(42)32-22-28(18-20-36(32)44-38)16-14-12-10-8-6-4-2/h17-26H,3-16H2,1-2H3
InChIKeyRJGFWDQNLIIQLO-UHFFFAOYSA-N
XLogP12.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one
CID 89027833
2-butyl-8,11-dichloronaphtho[2,3-b]thioxanthen-14-one
CID 89027951
2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one
CID 89027957
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
6-fluoro-17-hexyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901518
9,23-bis(5-pentoxypentyl)-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 126749238
3-butylthioxanthen-9-one
CID 122699511
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 168727279
2,4-dihexylthioxanthen-9-one
CID 159572368

Frequently Asked Questions

What is the IUPAC name of 2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione?
The IUPAC name of 2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione (CID 132505787) is 2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione.
What is the SMILES notation for 2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione?
The canonical SMILES for 2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione is CCCCCCCCc1ccc2sc3cc4cc5c(=O)c6cc(CCCCCCCC)ccc6sc5cc4cc3c(=O)c2c1.
What is the InChIKey of 2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione?
The InChIKey is RJGFWDQNLIIQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O2S2/c1-3-5-7-9-11-13-15-27-17-19-35-31(21-27)39(41)33-23-29-26-38-34(24-30(29)25-37(33)43-35)40(42)32-22-28(18-20-36(32)44-38)16-14-12-10-8-6-4-2/h17-26H,3-16H2,1-2H3.
What are the key properties of 2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione?
2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione has a molecular weight of 620.92 g/mol, XLogP of 12.10, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione is sourced from PubChem (CID 132505787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).