1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione

C30H24O2S2 — CID 88654064

IUPAC1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione
SMILES[3H]c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccccc4CCCC)cccc2C3=O)cc1
InChIInChI=1S/C30H24O2S2/c1-2-3-11-20-12-7-8-17-24(20)34-26-19-10-16-23-28(26)30(32)27-22(29(23)31)15-9-18-25(27)33-21-13-5-4-6-14-21/h4-10,12-19H,2-3,11H2,1H3/i4T
InChIKeyPAZISOHRHQOVNL-IBTRZKOZSA-N
MW482.66 g/mol
LogP8.11
Rot. Bonds7

About 1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione

1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione (PubChem CID 88654064) has the molecular formula C30H24O2S2 and a molecular weight of 482.66 g/mol. Its IUPAC name is 1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione
PubChem CID88654064
Molecular FormulaC30H24O2S2
Molecular Weight482.66 g/mol
Exact Mass482.13
IUPAC Name1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione
SMILES[3H]c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccccc4CCCC)cccc2C3=O)cc1
InChIInChI=1S/C30H24O2S2/c1-2-3-11-20-12-7-8-17-24(20)34-26-19-10-16-23-28(26)30(32)27-22(29(23)31)15-9-18-25(27)33-21-13-5-4-6-14-21/h4-10,12-19H,2-3,11H2,1H3/i4T
InChIKeyPAZISOHRHQOVNL-IBTRZKOZSA-N
XLogP8.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione (CID 88654064) is 1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione is [3H]c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccccc4CCCC)cccc2C3=O)cc1.
What is the InChIKey of 1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione?
The InChIKey is PAZISOHRHQOVNL-IBTRZKOZSA-N. The full InChI is InChI=1S/C30H24O2S2/c1-2-3-11-20-12-7-8-17-24(20)34-26-19-10-16-23-28(26)30(32)27-22(29(23)31)15-9-18-25(27)33-21-13-5-4-6-14-21/h4-10,12-19H,2-3,11H2,1H3/i4T.
What are the key properties of 1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione?
1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione has a molecular weight of 482.66 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylphenyl)sulfanyl-8-(4-tritiophenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 88654064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).