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

C38H22O2S4 — CID 134864469

IUPAC7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione
SMILESO=C1c2ccccc2C(c2cccs2)(c2cccs2)c2cc3c(cc21)C(c1cccs1)(c1cccs1)c1ccccc1C3=O
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)29-22-26-30(21-25(29)35)38(33-15-7-19-43-33,34-16-8-20-44-34)28-12-4-2-10-24(28)36(26)40/h1-22H
InChIKeyMHUCWKHYXIPHGU-UHFFFAOYSA-N
MW638.86 g/mol
LogP9.79
Rot. Bonds4

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

7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione (PubChem CID 134864469) has the molecular formula C38H22O2S4 and a molecular weight of 638.86 g/mol. Its IUPAC name is 7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione.

Molecular Properties

Compound Name7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione
PubChem CID134864469
Molecular FormulaC38H22O2S4
Molecular Weight638.86 g/mol
Exact Mass638.05
IUPAC Name7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione
SMILESO=C1c2ccccc2C(c2cccs2)(c2cccs2)c2cc3c(cc21)C(c1cccs1)(c1cccs1)c1ccccc1C3=O
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)29-22-26-30(21-25(29)35)38(33-15-7-19-43-33,34-16-8-20-44-34)28-12-4-2-10-24(28)36(26)40/h1-22H
InChIKeyMHUCWKHYXIPHGU-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 7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione?
The IUPAC name of 7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione (CID 134864469) is 7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione.
What is the SMILES notation for 7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione?
The canonical SMILES for 7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione is O=C1c2ccccc2C(c2cccs2)(c2cccs2)c2cc3c(cc21)C(c1cccs1)(c1cccs1)c1ccccc1C3=O.
What is the InChIKey of 7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione?
The InChIKey is MHUCWKHYXIPHGU-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)29-22-26-30(21-25(29)35)38(33-15-7-19-43-33,34-16-8-20-44-34)28-12-4-2-10-24(28)36(26)40/h1-22H.
What are the key properties of 7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione?
7,7,14,14-tetrathiophen-2-ylpentacene-5,12-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 7,7,14,14-tetrathiophen-2-ylpentacene-5,12-dione is sourced from PubChem (CID 134864469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).