2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione

C44H38F4O2S6 — CID 177412736

IUPAC2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)C(F)(F)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)s6)=C5C(=O)C4(F)F)s3)s2)s1
InChIInChI=1S/C44H38F4O2S6/c1-3-5-7-9-11-25-13-15-27(51-25)29-17-19-31(53-29)33-21-23-35(55-33)39-37-38(42(50)43(39,45)46)40(44(47,48)41(37)49)36-24-22-34(56-36)32-20-18-30(54-32)28-16-14-26(52-28)12-10-8-6-4-2/h13-24H,3-12H2,1-2H3
InChIKeyBJBPXLDVXKBHGX-UHFFFAOYSA-N
MW867.18 g/mol
LogP15.61
Rot. Bonds16

About 2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione

2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione (PubChem CID 177412736) has the molecular formula C44H38F4O2S6 and a molecular weight of 867.18 g/mol. Its IUPAC name is 2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione.

Molecular Properties

Compound Name2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione
PubChem CID177412736
Molecular FormulaC44H38F4O2S6
Molecular Weight867.18 g/mol
Exact Mass866.11
IUPAC Name2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)C(F)(F)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)s6)=C5C(=O)C4(F)F)s3)s2)s1
InChIInChI=1S/C44H38F4O2S6/c1-3-5-7-9-11-25-13-15-27(51-25)29-17-19-31(53-29)33-21-23-35(55-33)39-37-38(42(50)43(39,45)46)40(44(47,48)41(37)49)36-24-22-34(56-36)32-20-18-30(54-32)28-16-14-26(52-28)12-10-8-6-4-2/h13-24H,3-12H2,1-2H3
InChIKeyBJBPXLDVXKBHGX-UHFFFAOYSA-N
XLogP15.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.18
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione?
The IUPAC name of 2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione (CID 177412736) is 2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione.
What is the SMILES notation for 2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione?
The canonical SMILES for 2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione is CCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)C(F)(F)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)s6)=C5C(=O)C4(F)F)s3)s2)s1.
What is the InChIKey of 2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione?
The InChIKey is BJBPXLDVXKBHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F4O2S6/c1-3-5-7-9-11-25-13-15-27(51-25)29-17-19-31(53-29)33-21-23-35(55-33)39-37-38(42(50)43(39,45)46)40(44(47,48)41(37)49)36-24-22-34(56-36)32-20-18-30(54-32)28-16-14-26(52-28)12-10-8-6-4-2/h13-24H,3-12H2,1-2H3.
What are the key properties of 2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione?
2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione has a molecular weight of 867.18 g/mol, XLogP of 15.61, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione is sourced from PubChem (CID 177412736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).