[2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate

C31H22Br4O4 — CID 141256278

IUPAC[2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)CC)c(Br)c3)c3ccccc3-c3ccccc32)cc1Br
InChIInChI=1S/C31H22Br4O4/c1-3-27(36)38-29-23(32)13-17(14-24(29)33)31(18-15-25(34)30(26(35)16-18)39-28(37)4-2)21-11-7-5-9-19(21)20-10-6-8-12-22(20)31/h5-16H,3-4H2,1-2H3
InChIKeyJJULOCGRECMILA-UHFFFAOYSA-N
MW778.13 g/mol
LogP9.73
Rot. Bonds6

About [2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate

[2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate (PubChem CID 141256278) has the molecular formula C31H22Br4O4 and a molecular weight of 778.13 g/mol. Its IUPAC name is [2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate
PubChem CID141256278
Molecular FormulaC31H22Br4O4
Molecular Weight778.13 g/mol
Exact Mass773.83
IUPAC Name[2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)CC)c(Br)c3)c3ccccc3-c3ccccc32)cc1Br
InChIInChI=1S/C31H22Br4O4/c1-3-27(36)38-29-23(32)13-17(14-24(29)33)31(18-15-25(34)30(26(35)16-18)39-28(37)4-2)21-11-7-5-9-19(21)20-10-6-8-12-22(20)31/h5-16H,3-4H2,1-2H3
InChIKeyJJULOCGRECMILA-UHFFFAOYSA-N
XLogP9.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.13
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromophenyl) propanoate
CID 3018659
4-[9-(4-amino-3,5-dibromophenyl)fluoren-9-yl]-2,6-dibromoaniline
CID 141181007
2-bromo-4-[9-(3-bromo-4-hydroxyphenyl)fluoren-9-yl]phenol
CID 23496560
9,9-diphenylfluorene;propane
CID 158205050
[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate
CID 58943091
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
acridin-9-yl propanoate
CID 174709653
bis(9,9-diphenylfluorene);ethane;propane
CID 144938803
[5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate
CID 122578306
propane;spiro[fluorene-9,6'-tricyclo[5.2.2.22,5]trideca-1(10),2(13),3,5(12),7(11),8-hexaene]
CID 144938761
[3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate
CID 10883509
1-[4-[9-[4-(2-oxopropyl)phenyl]fluoren-9-yl]phenyl]propan-2-one
CID 159769253

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate?
The IUPAC name of [2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate (CID 141256278) is [2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate.
What is the SMILES notation for [2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate?
The canonical SMILES for [2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate is CCC(=O)Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)CC)c(Br)c3)c3ccccc3-c3ccccc32)cc1Br.
What is the InChIKey of [2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate?
The InChIKey is JJULOCGRECMILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Br4O4/c1-3-27(36)38-29-23(32)13-17(14-24(29)33)31(18-15-25(34)30(26(35)16-18)39-28(37)4-2)21-11-7-5-9-19(21)20-10-6-8-12-22(20)31/h5-16H,3-4H2,1-2H3.
What are the key properties of [2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate?
[2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate has a molecular weight of 778.13 g/mol, XLogP of 9.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate is sourced from PubChem (CID 141256278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).