6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one

C31H27BrO4Sn — CID 157053026

IUPAC6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one
SMILESC[Sn](C)(C)c1ccc2c(c1)-c1ccc(CO)cc1C2=O.O=C1c2cc(CO)ccc2-c2cc(Br)ccc21
InChIInChI=1S/C14H9BrO2.C14H9O2.3CH3.Sn/c15-9-2-4-11-12(6-9)10-3-1-8(7-16)5-13(10)14(11)17;15-8-9-5-6-11-10-3-1-2-4-12(10)14(16)13(11)7-9;;;;/h1-6,16H,7H2;2-7,15H,8H2;3*1H3;
InChIKeyAAKVWKOGPXAALZ-UHFFFAOYSA-N
MW662.17 g/mol
LogP6.09
Rot. Bonds3

About 6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one

6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one (PubChem CID 157053026) has the molecular formula C31H27BrO4Sn and a molecular weight of 662.17 g/mol. Its IUPAC name is 6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one.

Molecular Properties

Compound Name6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one
PubChem CID157053026
Molecular FormulaC31H27BrO4Sn
Molecular Weight662.17 g/mol
Exact Mass662.01
IUPAC Name6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one
SMILESC[Sn](C)(C)c1ccc2c(c1)-c1ccc(CO)cc1C2=O.O=C1c2cc(CO)ccc2-c2cc(Br)ccc21
InChIInChI=1S/C14H9BrO2.C14H9O2.3CH3.Sn/c15-9-2-4-11-12(6-9)10-3-1-8(7-16)5-13(10)14(11)17;15-8-9-5-6-11-10-3-1-2-4-12(10)14(16)13(11)7-9;;;;/h1-6,16H,7H2;2-7,15H,8H2;3*1H3;
InChIKeyAAKVWKOGPXAALZ-UHFFFAOYSA-N
XLogP6.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.17
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one?
The IUPAC name of 6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one (CID 157053026) is 6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one.
What is the SMILES notation for 6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one?
The canonical SMILES for 6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one is C[Sn](C)(C)c1ccc2c(c1)-c1ccc(CO)cc1C2=O.O=C1c2cc(CO)ccc2-c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one?
The InChIKey is AAKVWKOGPXAALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO2.C14H9O2.3CH3.Sn/c15-9-2-4-11-12(6-9)10-3-1-8(7-16)5-13(10)14(11)17;15-8-9-5-6-11-10-3-1-2-4-12(10)14(16)13(11)7-9;;;;/h1-6,16H,7H2;2-7,15H,8H2;3*1H3;.
What are the key properties of 6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one?
6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one has a molecular weight of 662.17 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(hydroxymethyl)fluoren-9-one;2-(hydroxymethyl)-6-trimethylstannylfluoren-9-one is sourced from PubChem (CID 157053026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).