2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane

C33H31BrO2 — CID 91167181

IUPAC2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(Br)ccc3-c3c(C4OCC(C)(C)CO4)cccc32)cc1
InChIInChI=1S/C33H31BrO2/c1-21-8-12-23(13-9-21)33(24-14-10-22(2)11-15-24)28-7-5-6-27(31-35-19-32(3,4)20-36-31)30(28)26-17-16-25(34)18-29(26)33/h5-18,31H,19-20H2,1-4H3
InChIKeyQMGGSAJOZKDREQ-UHFFFAOYSA-N
MW539.51 g/mol
LogP8.50
Rot. Bonds3

About 2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane

2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane (PubChem CID 91167181) has the molecular formula C33H31BrO2 and a molecular weight of 539.51 g/mol. Its IUPAC name is 2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane
PubChem CID91167181
Molecular FormulaC33H31BrO2
Molecular Weight539.51 g/mol
Exact Mass538.15
IUPAC Name2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(Br)ccc3-c3c(C4OCC(C)(C)CO4)cccc32)cc1
InChIInChI=1S/C33H31BrO2/c1-21-8-12-23(13-9-21)33(24-14-10-22(2)11-15-24)28-7-5-6-27(31-35-19-32(3,4)20-36-31)30(28)26-17-16-25(34)18-29(26)33/h5-18,31H,19-20H2,1-4H3
InChIKeyQMGGSAJOZKDREQ-UHFFFAOYSA-N
XLogP8.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane (CID 91167181) is 2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane is Cc1ccc(C2(c3ccc(C)cc3)c3cc(Br)ccc3-c3c(C4OCC(C)(C)CO4)cccc32)cc1.
What is the InChIKey of 2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is QMGGSAJOZKDREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrO2/c1-21-8-12-23(13-9-21)33(24-14-10-22(2)11-15-24)28-7-5-6-27(31-35-19-32(3,4)20-36-31)30(28)26-17-16-25(34)18-29(26)33/h5-18,31H,19-20H2,1-4H3.
What are the key properties of 2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane?
2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 539.51 g/mol, XLogP of 8.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-9,9-bis(4-methylphenyl)fluoren-4-yl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 91167181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).