1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione

C34H30O2S2 — CID 14047209

IUPAC1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione
SMILESCC(C)(C)c1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc5c(c4)CCCC5)c2C3=O)cc1
InChIInChI=1S/C34H30O2S2/c1-34(2,3)23-15-18-24(19-16-23)37-28-12-6-10-26-30(28)32(35)27-11-7-13-29(31(27)33(26)36)38-25-17-14-21-8-4-5-9-22(21)20-25/h6-7,10-20H,4-5,8-9H2,1-3H3
InChIKeyPELNVAFYGCIFPD-UHFFFAOYSA-N
MW534.75 g/mol
LogP8.94
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione

1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione (PubChem CID 14047209) has the molecular formula C34H30O2S2 and a molecular weight of 534.75 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione
PubChem CID14047209
Molecular FormulaC34H30O2S2
Molecular Weight534.75 g/mol
Exact Mass534.17
IUPAC Name1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione
SMILESCC(C)(C)c1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc5c(c4)CCCC5)c2C3=O)cc1
InChIInChI=1S/C34H30O2S2/c1-34(2,3)23-15-18-24(19-16-23)37-28-12-6-10-26-30(28)32(35)27-11-7-13-29(31(27)33(26)36)38-25-17-14-21-8-4-5-9-22(21)20-25/h6-7,10-20H,4-5,8-9H2,1-3H3
InChIKeyPELNVAFYGCIFPD-UHFFFAOYSA-N
XLogP8.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 58.94
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-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione (CID 14047209) is 1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione is CC(C)(C)c1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc5c(c4)CCCC5)c2C3=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione?
The InChIKey is PELNVAFYGCIFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O2S2/c1-34(2,3)23-15-18-24(19-16-23)37-28-12-6-10-26-30(28)32(35)27-11-7-13-29(31(27)33(26)36)38-25-17-14-21-8-4-5-9-22(21)20-25/h6-7,10-20H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione?
1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione has a molecular weight of 534.75 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 14047209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).