2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one

C41H40OS4 — CID 71418276

IUPAC2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)C(=O)c3cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccc3-4)s2)s1
InChIInChI=1S/C41H40OS4/c1-3-5-7-9-11-29-15-19-37(43-29)39-23-21-35(45-39)27-13-17-31-32-18-14-28(26-34(32)41(42)33(31)25-27)36-22-24-40(46-36)38-20-16-30(44-38)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyRFVGFUKDLMOGDD-UHFFFAOYSA-N
MW677.04 g/mol
LogP14.06
Rot. Bonds14

About 2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one

2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one (PubChem CID 71418276) has the molecular formula C41H40OS4 and a molecular weight of 677.04 g/mol. Its IUPAC name is 2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one.

Molecular Properties

Compound Name2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one
PubChem CID71418276
Molecular FormulaC41H40OS4
Molecular Weight677.04 g/mol
Exact Mass676.20
IUPAC Name2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)C(=O)c3cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccc3-4)s2)s1
InChIInChI=1S/C41H40OS4/c1-3-5-7-9-11-29-15-19-37(43-29)39-23-21-35(45-39)27-13-17-31-32-18-14-28(26-34(32)41(42)33(31)25-27)36-22-24-40(46-36)38-20-16-30(44-38)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyRFVGFUKDLMOGDD-UHFFFAOYSA-N
XLogP14.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.04
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one?
The IUPAC name of 2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one (CID 71418276) is 2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one.
What is the SMILES notation for 2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one?
The canonical SMILES for 2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one is CCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)C(=O)c3cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccc3-4)s2)s1.
What is the InChIKey of 2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one?
The InChIKey is RFVGFUKDLMOGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40OS4/c1-3-5-7-9-11-29-15-19-37(43-29)39-23-21-35(45-39)27-13-17-31-32-18-14-28(26-34(32)41(42)33(31)25-27)36-22-24-40(46-36)38-20-16-30(44-38)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3.
What are the key properties of 2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one?
2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one has a molecular weight of 677.04 g/mol, XLogP of 14.06, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]fluoren-9-one is sourced from PubChem (CID 71418276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).