1,2-dihexylanthracene-9,10-dione;thiophene

C34H40O2S2 — CID 159808201

IUPAC1,2-dihexylanthracene-9,10-dione;thiophene
SMILESCCCCCCc1ccc2c(c1CCCCCC)C(=O)c1ccccc1C2=O.c1ccsc1.c1ccsc1
InChIInChI=1S/C26H32O2.2C4H4S/c1-3-5-7-9-13-19-17-18-23-24(20(19)14-10-8-6-4-2)26(28)22-16-12-11-15-21(22)25(23)27;2*1-2-4-5-3-1/h11-12,15-18H,3-10,13-14H2,1-2H3;2*1-4H
InChIKeyNKRCHWQWTDDOTE-UHFFFAOYSA-N
MW544.83 g/mol
LogP10.20
Rot. Bonds10

About 1,2-dihexylanthracene-9,10-dione;thiophene

1,2-dihexylanthracene-9,10-dione;thiophene (PubChem CID 159808201) has the molecular formula C34H40O2S2 and a molecular weight of 544.83 g/mol. Its IUPAC name is 1,2-dihexylanthracene-9,10-dione;thiophene.

Molecular Properties

Compound Name1,2-dihexylanthracene-9,10-dione;thiophene
PubChem CID159808201
Molecular FormulaC34H40O2S2
Molecular Weight544.83 g/mol
Exact Mass544.25
IUPAC Name1,2-dihexylanthracene-9,10-dione;thiophene
SMILESCCCCCCc1ccc2c(c1CCCCCC)C(=O)c1ccccc1C2=O.c1ccsc1.c1ccsc1
InChIInChI=1S/C26H32O2.2C4H4S/c1-3-5-7-9-13-19-17-18-23-24(20(19)14-10-8-6-4-2)26(28)22-16-12-11-15-21(22)25(23)27;2*1-2-4-5-3-1/h11-12,15-18H,3-10,13-14H2,1-2H3;2*1-4H
InChIKeyNKRCHWQWTDDOTE-UHFFFAOYSA-N
XLogP10.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
2-pentyl-1-sulfanylanthracene-9,10-dione
CID 70467498
1,2-dioctyl-9H-fluorene;thiophene
CID 174653713
4,5-dihexyl-2-benzofuran-1,3-dione
CID 88821361
3,4-dioctyl-9H-fluorene
CID 173498709
2-octylanthracene-9,10-dione
CID 141254876
1,2-didecylnaphthalene
CID 22410831
1,2-di(icosyl)naphthalene
CID 90782201
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972
CID 66933436
CID 66933436
1-butylfluoren-9-one
CID 14598470

Frequently Asked Questions

What is the IUPAC name of 1,2-dihexylanthracene-9,10-dione;thiophene?
The IUPAC name of 1,2-dihexylanthracene-9,10-dione;thiophene (CID 159808201) is 1,2-dihexylanthracene-9,10-dione;thiophene.
What is the SMILES notation for 1,2-dihexylanthracene-9,10-dione;thiophene?
The canonical SMILES for 1,2-dihexylanthracene-9,10-dione;thiophene is CCCCCCc1ccc2c(c1CCCCCC)C(=O)c1ccccc1C2=O.c1ccsc1.c1ccsc1.
What is the InChIKey of 1,2-dihexylanthracene-9,10-dione;thiophene?
The InChIKey is NKRCHWQWTDDOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2.2C4H4S/c1-3-5-7-9-13-19-17-18-23-24(20(19)14-10-8-6-4-2)26(28)22-16-12-11-15-21(22)25(23)27;2*1-2-4-5-3-1/h11-12,15-18H,3-10,13-14H2,1-2H3;2*1-4H.
What are the key properties of 1,2-dihexylanthracene-9,10-dione;thiophene?
1,2-dihexylanthracene-9,10-dione;thiophene has a molecular weight of 544.83 g/mol, XLogP of 10.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihexylanthracene-9,10-dione;thiophene is sourced from PubChem (CID 159808201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).