9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene

C48H30S2 — CID 101459423

IUPAC9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene
SMILESC(=C1c2ccccc2Sc2ccccc21)c1ccc2ccccc2c1-c1c(C=C2c3ccccc3Sc3ccccc32)ccc2ccccc12
InChIInChI=1S/C48H30S2/c1-3-15-35-31(13-1)25-27-33(29-41-37-17-5-9-21-43(37)49-44-22-10-6-18-38(41)44)47(35)48-34(28-26-32-14-2-4-16-36(32)48)30-42-39-19-7-11-23-45(39)50-46-24-12-8-20-40(42)46/h1-30H
InChIKeyQDAPARKBOPYYTD-UHFFFAOYSA-N
MW670.90 g/mol
LogP13.77
Rot. Bonds3

About 9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene

9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene (PubChem CID 101459423) has the molecular formula C48H30S2 and a molecular weight of 670.90 g/mol. Its IUPAC name is 9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene.

Molecular Properties

Compound Name9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene
PubChem CID101459423
Molecular FormulaC48H30S2
Molecular Weight670.90 g/mol
Exact Mass670.18
IUPAC Name9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene
SMILESC(=C1c2ccccc2Sc2ccccc21)c1ccc2ccccc2c1-c1c(C=C2c3ccccc3Sc3ccccc32)ccc2ccccc12
InChIInChI=1S/C48H30S2/c1-3-15-35-31(13-1)25-27-33(29-41-37-17-5-9-21-43(37)49-44-22-10-6-18-38(41)44)47(35)48-34(28-26-32-14-2-4-16-36(32)48)30-42-39-19-7-11-23-45(39)50-46-24-12-8-20-40(42)46/h1-30H
InChIKeyQDAPARKBOPYYTD-UHFFFAOYSA-N
XLogP13.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene?
The IUPAC name of 9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene (CID 101459423) is 9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene.
What is the SMILES notation for 9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene?
The canonical SMILES for 9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene is C(=C1c2ccccc2Sc2ccccc21)c1ccc2ccccc2c1-c1c(C=C2c3ccccc3Sc3ccccc32)ccc2ccccc12.
What is the InChIKey of 9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene?
The InChIKey is QDAPARKBOPYYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30S2/c1-3-15-35-31(13-1)25-27-33(29-41-37-17-5-9-21-43(37)49-44-22-10-6-18-38(41)44)47(35)48-34(28-26-32-14-2-4-16-36(32)48)30-42-39-19-7-11-23-45(39)50-46-24-12-8-20-40(42)46/h1-30H.
What are the key properties of 9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene?
9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene has a molecular weight of 670.90 g/mol, XLogP of 13.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-[2-(thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene is sourced from PubChem (CID 101459423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).