1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione

C54H32O2 — CID 76648229

IUPAC1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione
SMILESO=C(C=CC(=O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C54H32O2/c55-51(33-25-27-41-39-17-5-11-23-47(39)53(49(41)31-33)43-19-7-1-13-35(43)36-14-2-8-20-44(36)53)29-30-52(56)34-26-28-42-40-18-6-12-24-48(40)54(50(42)32-34)45-21-9-3-15-37(45)38-16-4-10-22-46(38)54/h1-32H
InChIKeyJRGJGBWXCYUSCK-UHFFFAOYSA-N
MW712.85 g/mol
LogP12.00
Rot. Bonds4

About 1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione

1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione (PubChem CID 76648229) has the molecular formula C54H32O2 and a molecular weight of 712.85 g/mol. Its IUPAC name is 1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione
PubChem CID76648229
Molecular FormulaC54H32O2
Molecular Weight712.85 g/mol
Exact Mass712.24
IUPAC Name1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione
SMILESO=C(C=CC(=O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C54H32O2/c55-51(33-25-27-41-39-17-5-11-23-47(39)53(49(41)31-33)43-19-7-1-13-35(43)36-14-2-8-20-44(36)53)29-30-52(56)34-26-28-42-40-18-6-12-24-48(40)54(50(42)32-34)45-21-9-3-15-37(45)38-16-4-10-22-46(38)54/h1-32H
InChIKeyJRGJGBWXCYUSCK-UHFFFAOYSA-N
XLogP12.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-buta-1,3-dien-2-yl-9,9'-spirobi[fluorene]
CID 153369638
dimethyl 9,9'-spirobi[fluorene]-2,2'-dicarboxylate
CID 634796
9H-fluoren-2-yl(9,9'-spirobi[fluorene]-2-yl)methanone
CID 146631569
CID 59217319
CID 59217319
[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-(7'-ethenyl-9,9'-spirobi[fluorene]-2'-yl)methanone
CID 145092813
[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 129129835
[10,15-bis(N-phenylanilino)tetraphenylen-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 89495721
2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]
CID 144925252
phenyl-bis(9,9'-spirobi[fluorene]-2-yl)phosphane
CID 87932191
(2'-carbamoyloxy-9,9'-spirobi[fluorene]-2-yl) carbamate
CID 23150327
2-(2,2-diphenylethenyl)-9,9'-spirobi[fluorene]
CID 102477561
[7'-(9,9'-spirobi[fluorene]-2-carbonyl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 88890935

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione?
The IUPAC name of 1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione (CID 76648229) is 1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione.
What is the SMILES notation for 1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione?
The canonical SMILES for 1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione is O=C(C=CC(=O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of 1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione?
The InChIKey is JRGJGBWXCYUSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O2/c55-51(33-25-27-41-39-17-5-11-23-47(39)53(49(41)31-33)43-19-7-1-13-35(43)36-14-2-8-20-44(36)53)29-30-52(56)34-26-28-42-40-18-6-12-24-48(40)54(50(42)32-34)45-21-9-3-15-37(45)38-16-4-10-22-46(38)54/h1-32H.
What are the key properties of 1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione?
1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione has a molecular weight of 712.85 g/mol, XLogP of 12.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 76648229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).