1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone

C33H40O — CID 142722854

IUPAC1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(C(C)=O)cc3)cc21
InChIInChI=1S/C33H40O/c1-4-6-8-12-22-33(23-13-9-7-5-2)31-15-11-10-14-29(31)30-21-20-28(24-32(30)33)27-18-16-26(17-19-27)25(3)34/h10-11,14-21,24H,4-9,12-13,22-23H2,1-3H3
InChIKeyVHMAVATUIJESHO-UHFFFAOYSA-N
MW452.68 g/mol
LogP9.76
Rot. Bonds12

About 1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone

1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone (PubChem CID 142722854) has the molecular formula C33H40O and a molecular weight of 452.68 g/mol. Its IUPAC name is 1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
PubChem CID142722854
Molecular FormulaC33H40O
Molecular Weight452.68 g/mol
Exact Mass452.31
IUPAC Name1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(C(C)=O)cc3)cc21
InChIInChI=1S/C33H40O/c1-4-6-8-12-22-33(23-13-9-7-5-2)31-15-11-10-14-29(31)30-21-20-28(24-32(30)33)27-18-16-26(17-19-27)25(3)34/h10-11,14-21,24H,4-9,12-13,22-23H2,1-3H3
InChIKeyVHMAVATUIJESHO-UHFFFAOYSA-N
XLogP9.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
CID 58609302
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone (CID 142722854) is 1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(C(C)=O)cc3)cc21.
What is the InChIKey of 1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone?
The InChIKey is VHMAVATUIJESHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O/c1-4-6-8-12-22-33(23-13-9-7-5-2)31-15-11-10-14-29(31)30-21-20-28(24-32(30)33)27-18-16-26(17-19-27)25(3)34/h10-11,14-21,24H,4-9,12-13,22-23H2,1-3H3.
What are the key properties of 1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone?
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone has a molecular weight of 452.68 g/mol, XLogP of 9.76, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone is sourced from PubChem (CID 142722854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).