9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene

C60H34S6 — CID 132511208

IUPAC9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene
SMILESc1ccc2c(c1)Sc1ccccc1C2=c1cc(-c2cc(=C3c4ccccc4Sc4ccccc43)sc2=C2c3ccccc3Sc3ccccc32)c(=C2c3ccccc3Sc3ccccc32)s1
InChIInChI=1S/C60H34S6/c1-9-25-45-35(17-1)55(36-18-2-10-26-46(36)61-45)53-33-43(59(65-53)57-39-21-5-13-29-49(39)63-50-30-14-6-22-40(50)57)44-34-54(56-37-19-3-11-27-47(37)62-48-28-12-4-20-38(48)56)66-60(44)58-41-23-7-15-31-51(41)64-52-32-16-8-24-42(52)58/h1-34H
InChIKeyUOBPNNRSLJLMDF-UHFFFAOYSA-N
MW947.33 g/mol
LogP14.32
Rot. Bonds1

About 9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene

9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene (PubChem CID 132511208) has the molecular formula C60H34S6 and a molecular weight of 947.33 g/mol. Its IUPAC name is 9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene.

Molecular Properties

Compound Name9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene
PubChem CID132511208
Molecular FormulaC60H34S6
Molecular Weight947.33 g/mol
Exact Mass946.10
IUPAC Name9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene
SMILESc1ccc2c(c1)Sc1ccccc1C2=c1cc(-c2cc(=C3c4ccccc4Sc4ccccc43)sc2=C2c3ccccc3Sc3ccccc32)c(=C2c3ccccc3Sc3ccccc32)s1
InChIInChI=1S/C60H34S6/c1-9-25-45-35(17-1)55(36-18-2-10-26-46(36)61-45)53-33-43(59(65-53)57-39-21-5-13-29-49(39)63-50-30-14-6-22-40(50)57)44-34-54(56-37-19-3-11-27-47(37)62-48-28-12-4-20-38(48)56)66-60(44)58-41-23-7-15-31-51(41)64-52-32-16-8-24-42(52)58/h1-34H
InChIKeyUOBPNNRSLJLMDF-UHFFFAOYSA-N
XLogP14.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.33
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8,16-bis(2,4,6-trimethylphenyl)thioxantheno[3,2-b]thioxanthene
CID 132538195
CID 160621349
CID 160621349
5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene
CID 118860906
benzo[b][1]benzothiepin-5-amine
CID 89494624
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
benzo[b]thianthrene
CID 19906774
2-thioxanthen-9-ylideneethanol
CID 19261657
6-methylidene-5H-benzo[b][1,4]benzothiazepine
CID 4227223
(9Z)-9-ethylidene-2-methylthioxanthene
CID 71035873
CID 101264083
CID 101264083
spiro[dibenzothiophene-5,5'-thianthrene]
CID 167175513
2-thioxanthen-9-ylideneacetic acid
CID 66958680

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene?
The IUPAC name of 9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene (CID 132511208) is 9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene.
What is the SMILES notation for 9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene?
The canonical SMILES for 9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene is c1ccc2c(c1)Sc1ccccc1C2=c1cc(-c2cc(=C3c4ccccc4Sc4ccccc43)sc2=C2c3ccccc3Sc3ccccc32)c(=C2c3ccccc3Sc3ccccc32)s1.
What is the InChIKey of 9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene?
The InChIKey is UOBPNNRSLJLMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34S6/c1-9-25-45-35(17-1)55(36-18-2-10-26-46(36)61-45)53-33-43(59(65-53)57-39-21-5-13-29-49(39)63-50-30-14-6-22-40(50)57)44-34-54(56-37-19-3-11-27-47(37)62-48-28-12-4-20-38(48)56)66-60(44)58-41-23-7-15-31-51(41)64-52-32-16-8-24-42(52)58/h1-34H.
What are the key properties of 9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene?
9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene has a molecular weight of 947.33 g/mol, XLogP of 14.32, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2,5-di(thioxanthen-9-ylidene)thiophen-3-yl]-5-thioxanthen-9-ylidenethiophen-2-ylidene]thioxanthene is sourced from PubChem (CID 132511208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).