2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione

C27H13BrO4 — CID 10814614

IUPAC2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione
SMILESO=C1C(=C2c3ccccc3C(=C3C(=O)c4ccccc4C3=O)C2Br)C(=O)c2ccccc21
InChIInChI=1S/C27H13BrO4/c28-23-19(21-24(29)15-9-3-4-10-16(15)25(21)30)13-7-1-2-8-14(13)20(23)22-26(31)17-11-5-6-12-18(17)27(22)32/h1-12,23H
InChIKeyYEEBGYBWKLMZCY-UHFFFAOYSA-N
MW481.30 g/mol
LogP5.13
Rot. Bonds

About 2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione

2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione (PubChem CID 10814614) has the molecular formula C27H13BrO4 and a molecular weight of 481.30 g/mol. Its IUPAC name is 2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione
PubChem CID10814614
Molecular FormulaC27H13BrO4
Molecular Weight481.30 g/mol
Exact Mass480.00
IUPAC Name2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione
SMILESO=C1C(=C2c3ccccc3C(=C3C(=O)c4ccccc4C3=O)C2Br)C(=O)c2ccccc21
InChIInChI=1S/C27H13BrO4/c28-23-19(21-24(29)15-9-3-4-10-16(15)25(21)30)13-7-1-2-8-14(13)20(23)22-26(31)17-11-5-6-12-18(17)27(22)32/h1-12,23H
InChIKeyYEEBGYBWKLMZCY-UHFFFAOYSA-N
XLogP5.13
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.30
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione?
The IUPAC name of 2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione (CID 10814614) is 2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione is O=C1C(=C2c3ccccc3C(=C3C(=O)c4ccccc4C3=O)C2Br)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione?
The InChIKey is YEEBGYBWKLMZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13BrO4/c28-23-19(21-24(29)15-9-3-4-10-16(15)25(21)30)13-7-1-2-8-14(13)20(23)22-26(31)17-11-5-6-12-18(17)27(22)32/h1-12,23H.
What are the key properties of 2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione?
2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione has a molecular weight of 481.30 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]indene-1,3-dione is sourced from PubChem (CID 10814614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).