(E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one

C33H20BrNO — CID 156554604

IUPAC(E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cccc(Br)n1
InChIInChI=1S/C33H20BrNO/c34-32-15-7-14-30(35-32)31(36)19-17-21-16-18-25-24-10-3-6-13-28(24)33(29(25)20-21)26-11-4-1-8-22(26)23-9-2-5-12-27(23)33/h1-20H/b19-17+
InChIKeyKVGNWCGEZHKRIW-HTXNQAPBSA-N
MW526.43 g/mol
LogP8.08
Rot. Bonds3

About (E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one

(E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one (PubChem CID 156554604) has the molecular formula C33H20BrNO and a molecular weight of 526.43 g/mol. Its IUPAC name is (E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one
PubChem CID156554604
Molecular FormulaC33H20BrNO
Molecular Weight526.43 g/mol
Exact Mass525.07
IUPAC Name(E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cccc(Br)n1
InChIInChI=1S/C33H20BrNO/c34-32-15-7-14-30(35-32)31(36)19-17-21-16-18-25-24-10-3-6-13-28(24)33(29(25)20-21)26-11-4-1-8-22(26)23-9-2-5-12-27(23)33/h1-20H/b19-17+
InChIKeyKVGNWCGEZHKRIW-HTXNQAPBSA-N
XLogP8.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one (CID 156554604) is (E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cccc(Br)n1.
What is the InChIKey of (E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one?
The InChIKey is KVGNWCGEZHKRIW-HTXNQAPBSA-N. The full InChI is InChI=1S/C33H20BrNO/c34-32-15-7-14-30(35-32)31(36)19-17-21-16-18-25-24-10-3-6-13-28(24)33(29(25)20-21)26-11-4-1-8-22(26)23-9-2-5-12-27(23)33/h1-20H/b19-17+.
What are the key properties of (E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one?
(E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one has a molecular weight of 526.43 g/mol, XLogP of 8.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-bromo-2-pyridinyl)-3-(9,9'-spirobi[fluorene]-2-yl)prop-2-en-1-one is sourced from PubChem (CID 156554604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).