1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione

C34H26O2S2 — CID 14149639

IUPAC1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione
SMILESCC(C)(C)c1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc5ccccc5c4)c2C3=O)cc1
InChIInChI=1S/C34H26O2S2/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/h4-20H,1-3H3
InChIKeyJXDVTXNZRWEFLL-UHFFFAOYSA-N
MW530.71 g/mol
LogP9.22
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione

1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione (PubChem CID 14149639) has the molecular formula C34H26O2S2 and a molecular weight of 530.71 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione
PubChem CID14149639
Molecular FormulaC34H26O2S2
Molecular Weight530.71 g/mol
Exact Mass530.14
IUPAC Name1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione
SMILESCC(C)(C)c1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc5ccccc5c4)c2C3=O)cc1
InChIInChI=1S/C34H26O2S2/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/h4-20H,1-3H3
InChIKeyJXDVTXNZRWEFLL-UHFFFAOYSA-N
XLogP9.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 59.22
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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Related Compounds

9,10-Anthracenedione, 1,8-bis(phenylthio)-
CID 83650
9,10-Anthracenedione, 1-(phenylthio)-
CID 25905
Mls000756557
CID 312601
2-(7-Oxo-7H-benz(DE)anthracen-3-ylthio)acetic acid
CID 50603
14H-anthra[2,1,9-mna]thioxanthen-14-one
CID 85358
Anthraquinone, 2-(phenylthio)-
CID 25906
2-(1-oxonaphtho[2,1-b]thien-2(1H)-ylidene)naphtho[2,1-b]thiophen-1(2H)-one
CID 3000710
2-phenyl-4H-benzo[h]thiochromen-4-one
CID 830498
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-naphthalen-1-ylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 101650068
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-naphthalen-2-ylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 101650069
Naphtho[2,1-b]thiophen-1(2H)-one, 2-(1-oxonaphtho[2,1-b]thien-2(1H)-ylidene)-
CID 77608
9,10-Anthracenedione, 1,5-bis(phenylthio)-
CID 91914

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione (CID 14149639) is 1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione is CC(C)(C)c1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc5ccccc5c4)c2C3=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione?
The InChIKey is JXDVTXNZRWEFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O2S2/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/h4-20H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione?
1-(4-tert-butylphenyl)sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione has a molecular weight of 530.71 g/mol, XLogP of 9.22, 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-naphthalen-2-ylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 14149639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).