12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione

C38H22O2S4 — CID 134864468

IUPAC12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione
SMILESO=C1c2ccccc2C(c2cccs2)(c2cccs2)c2cc3c(cc21)C(=O)c1ccccc1C3(c1cccs1)c1cccs1
InChIInChI=1S/C38H22O2S4/c39-35-23-9-1-3-11-27(23)37(31-13-5-17-41-31,32-14-6-18-42-32)29-22-30-26(21-25(29)35)36(40)24-10-2-4-12-28(24)38(30,33-15-7-19-43-33)34-16-8-20-44-34/h1-22H
InChIKeyJFBWARDWTCGIKY-UHFFFAOYSA-N
MW638.86 g/mol
LogP9.79
Rot. Bonds4

About 12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione

12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione (PubChem CID 134864468) has the molecular formula C38H22O2S4 and a molecular weight of 638.86 g/mol. Its IUPAC name is 12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione.

Molecular Properties

Compound Name12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione
PubChem CID134864468
Molecular FormulaC38H22O2S4
Molecular Weight638.86 g/mol
Exact Mass638.05
IUPAC Name12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione
SMILESO=C1c2ccccc2C(c2cccs2)(c2cccs2)c2cc3c(cc21)C(=O)c1ccccc1C3(c1cccs1)c1cccs1
InChIInChI=1S/C38H22O2S4/c39-35-23-9-1-3-11-27(23)37(31-13-5-17-41-31,32-14-6-18-42-32)29-22-30-26(21-25(29)35)36(40)24-10-2-4-12-28(24)38(30,33-15-7-19-43-33)34-16-8-20-44-34/h1-22H
InChIKeyJFBWARDWTCGIKY-UHFFFAOYSA-N
XLogP9.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione?
The IUPAC name of 12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione (CID 134864468) is 12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione.
What is the SMILES notation for 12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione?
The canonical SMILES for 12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione is O=C1c2ccccc2C(c2cccs2)(c2cccs2)c2cc3c(cc21)C(=O)c1ccccc1C3(c1cccs1)c1cccs1.
What is the InChIKey of 12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione?
The InChIKey is JFBWARDWTCGIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O2S4/c39-35-23-9-1-3-11-27(23)37(31-13-5-17-41-31,32-14-6-18-42-32)29-22-30-26(21-25(29)35)36(40)24-10-2-4-12-28(24)38(30,33-15-7-19-43-33)34-16-8-20-44-34/h1-22H.
What are the key properties of 12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione?
12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione has a molecular weight of 638.86 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,14,14-tetrathiophen-2-ylpentacene-5,7-dione is sourced from PubChem (CID 134864468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).