2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene

C61H86O3 — CID 157105487

IUPAC2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene
SMILESCC.CC.CC.CC.CC.CC.CCOC(O)c1cc(C)ccc1-c1ccc(C)cc1.Cc1ccc2c(c1)C(=O)c1cc(C)ccc1-2.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2
InChIInChI=1S/C17H20O2.C17H18.C15H12O.6C2H6/c1-4-19-17(18)16-11-13(3)7-10-15(16)14-8-5-12(2)6-9-14;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-9-3-5-11-12-6-4-10(2)8-14(12)15(16)13(11)7-9;6*1-2/h5-11,17-18H,4H2,1-3H3;5-10H,1-4H3;3-8H,1-2H3;6*1-2H3
InChIKeyAGGDOVCZSZXSJV-UHFFFAOYSA-N
MW867.36 g/mol
LogP18.28
Rot. Bonds4

About 2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene

2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene (PubChem CID 157105487) has the molecular formula C61H86O3 and a molecular weight of 867.36 g/mol. Its IUPAC name is 2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene.

Molecular Properties

Compound Name2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene
PubChem CID157105487
Molecular FormulaC61H86O3
Molecular Weight867.36 g/mol
Exact Mass866.66
IUPAC Name2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene
SMILESCC.CC.CC.CC.CC.CC.CCOC(O)c1cc(C)ccc1-c1ccc(C)cc1.Cc1ccc2c(c1)C(=O)c1cc(C)ccc1-2.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2
InChIInChI=1S/C17H20O2.C17H18.C15H12O.6C2H6/c1-4-19-17(18)16-11-13(3)7-10-15(16)14-8-5-12(2)6-9-14;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-9-3-5-11-12-6-4-10(2)8-14(12)15(16)13(11)7-9;6*1-2/h5-11,17-18H,4H2,1-3H3;5-10H,1-4H3;3-8H,1-2H3;6*1-2H3
InChIKeyAGGDOVCZSZXSJV-UHFFFAOYSA-N
XLogP18.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.36
LogP ≤ 518.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene?
The IUPAC name of 2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene (CID 157105487) is 2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene.
What is the SMILES notation for 2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene?
The canonical SMILES for 2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene is CC.CC.CC.CC.CC.CC.CCOC(O)c1cc(C)ccc1-c1ccc(C)cc1.Cc1ccc2c(c1)C(=O)c1cc(C)ccc1-2.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.
What is the InChIKey of 2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene?
The InChIKey is AGGDOVCZSZXSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2.C17H18.C15H12O.6C2H6/c1-4-19-17(18)16-11-13(3)7-10-15(16)14-8-5-12(2)6-9-14;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-9-3-5-11-12-6-4-10(2)8-14(12)15(16)13(11)7-9;6*1-2/h5-11,17-18H,4H2,1-3H3;5-10H,1-4H3;3-8H,1-2H3;6*1-2H3.
What are the key properties of 2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene?
2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene has a molecular weight of 867.36 g/mol, XLogP of 18.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethylfluoren-9-one;ethane;ethoxy-[5-methyl-2-(4-methylphenyl)phenyl]methanol;2,7,9,9-tetramethylfluorene is sourced from PubChem (CID 157105487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).