2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one

C33H34Br2OS2 — CID 102501544

IUPAC2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one
SMILESCCCCCCc1cc(Br)sc1-c1ccc2c(c1)C(=O)c1cc(-c3sc(Br)cc3CCCCCC)ccc1-2
InChIInChI=1S/C33H34Br2OS2/c1-3-5-7-9-11-21-19-29(34)37-32(21)23-13-15-25-26-16-14-24(18-28(26)31(36)27(25)17-23)33-22(20-30(35)38-33)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyZBBVTPZORLZKET-UHFFFAOYSA-N
MW670.58 g/mol
LogP12.13
Rot. Bonds12

About 2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one

2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one (PubChem CID 102501544) has the molecular formula C33H34Br2OS2 and a molecular weight of 670.58 g/mol. Its IUPAC name is 2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one.

Molecular Properties

Compound Name2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one
PubChem CID102501544
Molecular FormulaC33H34Br2OS2
Molecular Weight670.58 g/mol
Exact Mass668.04
IUPAC Name2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one
SMILESCCCCCCc1cc(Br)sc1-c1ccc2c(c1)C(=O)c1cc(-c3sc(Br)cc3CCCCCC)ccc1-2
InChIInChI=1S/C33H34Br2OS2/c1-3-5-7-9-11-21-19-29(34)37-32(21)23-13-15-25-26-16-14-24(18-28(26)31(36)27(25)17-23)33-22(20-30(35)38-33)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyZBBVTPZORLZKET-UHFFFAOYSA-N
XLogP12.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.58
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-3-hexylthiophen-2-yl)fluoren-9-one?
The IUPAC name of 2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one (CID 102501544) is 2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one.
What is the SMILES notation for 2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one?
The canonical SMILES for 2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one is CCCCCCc1cc(Br)sc1-c1ccc2c(c1)C(=O)c1cc(-c3sc(Br)cc3CCCCCC)ccc1-2.
What is the InChIKey of 2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one?
The InChIKey is ZBBVTPZORLZKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Br2OS2/c1-3-5-7-9-11-21-19-29(34)37-32(21)23-13-15-25-26-16-14-24(18-28(26)31(36)27(25)17-23)33-22(20-30(35)38-33)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3.
What are the key properties of 2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one?
2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one has a molecular weight of 670.58 g/mol, XLogP of 12.13, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(5-bromo-3-hexylthiophen-2-yl)fluoren-9-one is sourced from PubChem (CID 102501544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).