9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate

C55H36O2 — CID 150920620

IUPAC9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate
SMILESO=C(Oc1cccc2c1Cc1ccccc1-2)C(=C(c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C55H36O2/c56-55(57-52-28-12-24-44-40-20-8-4-16-36(40)32-51(44)52)54(47-27-11-23-43-39-19-7-3-15-35(39)31-50(43)47)53(45-25-9-21-41-37-17-5-1-13-33(37)29-48(41)45)46-26-10-22-42-38-18-6-2-14-34(38)30-49(42)46/h1-28H,29-32H2
InChIKeyLDYIIWQWEXCXPD-UHFFFAOYSA-N
MW728.89 g/mol
LogP12.54
Rot. Bonds5

About 9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate

9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate (PubChem CID 150920620) has the molecular formula C55H36O2 and a molecular weight of 728.89 g/mol. Its IUPAC name is 9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate.

Molecular Properties

Compound Name9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate
PubChem CID150920620
Molecular FormulaC55H36O2
Molecular Weight728.89 g/mol
Exact Mass728.27
IUPAC Name9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate
SMILESO=C(Oc1cccc2c1Cc1ccccc1-2)C(=C(c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C55H36O2/c56-55(57-52-28-12-24-44-40-20-8-4-16-36(40)32-51(44)52)54(47-27-11-23-43-39-19-7-3-15-35(39)31-50(43)47)53(45-25-9-21-41-37-17-5-1-13-33(37)29-48(41)45)46-26-10-22-42-38-18-6-2-14-34(38)30-49(42)46/h1-28H,29-32H2
InChIKeyLDYIIWQWEXCXPD-UHFFFAOYSA-N
XLogP12.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate
CID 159263536
9H-fluoren-1-yl carbonochloridate
CID 57317054
bis(9H-fluoren-1-yl) (2R,3R)-2,3-dihydroxybutanedioate
CID 101363551
9H-fluoren-1-yl 4-hydroxybenzoate
CID 153455636
9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate
CID 90720769
9H-fluorene-1-carboxamide
CID 18474131
acetic acid;1-(9H-fluoren-1-yloxy)-9H-fluorene
CID 162313144
1-[1-chloro-2,2-bis(9H-fluoren-1-yl)ethenyl]-9H-fluorene
CID 87814844
1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate
CID 172842462
9H-fluoren-1-yl acetate;propane-1,2-diol
CID 159192832
9H-fluoren-1-yloxy-hydroxy-oxophosphanium
CID 172827585
1-(1-phenylethenyl)-9H-fluorene
CID 151698887

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate?
The IUPAC name of 9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate (CID 150920620) is 9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate.
What is the SMILES notation for 9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate?
The canonical SMILES for 9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate is O=C(Oc1cccc2c1Cc1ccccc1-2)C(=C(c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2)c1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate?
The InChIKey is LDYIIWQWEXCXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36O2/c56-55(57-52-28-12-24-44-40-20-8-4-16-36(40)32-51(44)52)54(47-27-11-23-43-39-19-7-3-15-35(39)31-50(43)47)53(45-25-9-21-41-37-17-5-1-13-33(37)29-48(41)45)46-26-10-22-42-38-18-6-2-14-34(38)30-49(42)46/h1-28H,29-32H2.
What are the key properties of 9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate?
9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate has a molecular weight of 728.89 g/mol, XLogP of 12.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate is sourced from PubChem (CID 150920620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).