3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene

C50H52O — CID 163766045

IUPAC3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene
SMILESC.Cc1ccc2c(c1)-c1cc(C)ccc1C2(C)C.Cc1ccc2c(c1)-c1cc(C)ccc1C2=O.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2
InChIInChI=1S/2C17H18.C15H12O.CH4/c1-11-5-7-15-13(9-11)14-10-12(2)6-8-16(14)17(15,3)4;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-9-3-5-11-13(7-9)14-8-10(2)4-6-12(14)15(11)16;/h2*5-10H,1-4H3;3-8H,1-2H3;1H4
InChIKeyMCJCKMBDIWSKAX-UHFFFAOYSA-N
MW668.97 g/mol
LogP13.37
Rot. Bonds

About 3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene

3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene (PubChem CID 163766045) has the molecular formula C50H52O and a molecular weight of 668.97 g/mol. Its IUPAC name is 3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene.

Molecular Properties

Compound Name3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene
PubChem CID163766045
Molecular FormulaC50H52O
Molecular Weight668.97 g/mol
Exact Mass668.40
IUPAC Name3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene
SMILESC.Cc1ccc2c(c1)-c1cc(C)ccc1C2(C)C.Cc1ccc2c(c1)-c1cc(C)ccc1C2=O.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2
InChIInChI=1S/2C17H18.C15H12O.CH4/c1-11-5-7-15-13(9-11)14-10-12(2)6-8-16(14)17(15,3)4;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-9-3-5-11-13(7-9)14-8-10(2)4-6-12(14)15(11)16;/h2*5-10H,1-4H3;3-8H,1-2H3;1H4
InChIKeyMCJCKMBDIWSKAX-UHFFFAOYSA-N
XLogP13.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.97
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene?
The IUPAC name of 3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene (CID 163766045) is 3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene.
What is the SMILES notation for 3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene?
The canonical SMILES for 3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene is C.Cc1ccc2c(c1)-c1cc(C)ccc1C2(C)C.Cc1ccc2c(c1)-c1cc(C)ccc1C2=O.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.
What is the InChIKey of 3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene?
The InChIKey is MCJCKMBDIWSKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18.C15H12O.CH4/c1-11-5-7-15-13(9-11)14-10-12(2)6-8-16(14)17(15,3)4;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-9-3-5-11-13(7-9)14-8-10(2)4-6-12(14)15(11)16;/h2*5-10H,1-4H3;3-8H,1-2H3;1H4.
What are the key properties of 3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene?
3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene has a molecular weight of 668.97 g/mol, XLogP of 13.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylfluoren-9-one;methane;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene is sourced from PubChem (CID 163766045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).