9,9-dihexylfluorene-2,7-dicarboxylic acid

C27H34O4 — CID 23089428

IUPAC9,9-dihexylfluorene-2,7-dicarboxylic acid
SMILESCCCCCCC1(CCCCCC)c2cc(C(=O)O)ccc2-c2ccc(C(=O)O)cc21
InChIInChI=1S/C27H34O4/c1-3-5-7-9-15-27(16-10-8-6-4-2)23-17-19(25(28)29)11-13-21(23)22-14-12-20(26(30)31)18-24(22)27/h11-14,17-18H,3-10,15-16H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyNEXBMIFOQHWNDE-UHFFFAOYSA-N
MW422.57 g/mol
LogP7.29
Rot. Bonds12

About 9,9-dihexylfluorene-2,7-dicarboxylic acid

9,9-dihexylfluorene-2,7-dicarboxylic acid (PubChem CID 23089428) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 9,9-dihexylfluorene-2,7-dicarboxylic acid.

Molecular Properties

Compound Name9,9-dihexylfluorene-2,7-dicarboxylic acid
PubChem CID23089428
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name9,9-dihexylfluorene-2,7-dicarboxylic acid
SMILESCCCCCCC1(CCCCCC)c2cc(C(=O)O)ccc2-c2ccc(C(=O)O)cc21
InChIInChI=1S/C27H34O4/c1-3-5-7-9-15-27(16-10-8-6-4-2)23-17-19(25(28)29)11-13-21(23)22-14-12-20(26(30)31)18-24(22)27/h11-14,17-18H,3-10,15-16H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyNEXBMIFOQHWNDE-UHFFFAOYSA-N
XLogP7.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid
CID 170886641
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871
2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid
CID 101448358
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
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid
CID 142837471
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile
CID 162693481
3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid
CID 139978889

Frequently Asked Questions

What is the IUPAC name of 9,9-dihexylfluorene-2,7-dicarboxylic acid?
The IUPAC name of 9,9-dihexylfluorene-2,7-dicarboxylic acid (CID 23089428) is 9,9-dihexylfluorene-2,7-dicarboxylic acid.
What is the SMILES notation for 9,9-dihexylfluorene-2,7-dicarboxylic acid?
The canonical SMILES for 9,9-dihexylfluorene-2,7-dicarboxylic acid is CCCCCCC1(CCCCCC)c2cc(C(=O)O)ccc2-c2ccc(C(=O)O)cc21.
What is the InChIKey of 9,9-dihexylfluorene-2,7-dicarboxylic acid?
The InChIKey is NEXBMIFOQHWNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-3-5-7-9-15-27(16-10-8-6-4-2)23-17-19(25(28)29)11-13-21(23)22-14-12-20(26(30)31)18-24(22)27/h11-14,17-18H,3-10,15-16H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 9,9-dihexylfluorene-2,7-dicarboxylic acid?
9,9-dihexylfluorene-2,7-dicarboxylic acid has a molecular weight of 422.57 g/mol, XLogP of 7.29, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dihexylfluorene-2,7-dicarboxylic acid is sourced from PubChem (CID 23089428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).