2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan

C33H28O — CID 166995728

IUPAC2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan
SMILESC=C/C=C\C1=C(C)C2(c3ccccc3-c3cc(-c4ccco4)ccc32)c2ccccc2C1(C)C
InChIInChI=1S/C33H28O/c1-5-6-13-26-22(2)33(30-16-10-9-15-29(30)32(26,3)4)27-14-8-7-12-24(27)25-21-23(18-19-28(25)33)31-17-11-20-34-31/h5-21H,1H2,2-4H3/b13-6-
InChIKeyXAWPGPLCBUMTBO-MLPAPPSSSA-N
MW440.59 g/mol
LogP8.61
Rot. Bonds3

About 2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan

2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan (PubChem CID 166995728) has the molecular formula C33H28O and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan.

Molecular Properties

Compound Name2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan
PubChem CID166995728
Molecular FormulaC33H28O
Molecular Weight440.59 g/mol
Exact Mass440.21
IUPAC Name2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan
SMILESC=C/C=C\C1=C(C)C2(c3ccccc3-c3cc(-c4ccco4)ccc32)c2ccccc2C1(C)C
InChIInChI=1S/C33H28O/c1-5-6-13-26-22(2)33(30-16-10-9-15-29(30)32(26,3)4)27-14-8-7-12-24(27)25-21-23(18-19-28(25)33)31-17-11-20-34-31/h5-21H,1H2,2-4H3/b13-6-
InChIKeyXAWPGPLCBUMTBO-MLPAPPSSSA-N
XLogP8.61
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)furan
CID 146495264
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]
CID 89150368
2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 142597844
1,2'-bis[(1Z)-buta-1,3-dienyl]-2,3'-bis(ethenyl)-3-methyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,1'-indene]
CID 174069889
3-[3-[3-(3'-methyl-2'-prop-1-enylspiro[fluorene-9,1'-indene]-3-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 123374086
2-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)furan
CID 153288757
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146494836
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142504402
CID 145229374
CID 145229374
3,3'-diphenyl-9,9'-spirobi[fluorene]
CID 58789520

Frequently Asked Questions

What is the IUPAC name of 2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan?
The IUPAC name of 2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan (CID 166995728) is 2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan.
What is the SMILES notation for 2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan?
The canonical SMILES for 2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan is C=C/C=C\C1=C(C)C2(c3ccccc3-c3cc(-c4ccco4)ccc32)c2ccccc2C1(C)C.
What is the InChIKey of 2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan?
The InChIKey is XAWPGPLCBUMTBO-MLPAPPSSSA-N. The full InChI is InChI=1S/C33H28O/c1-5-6-13-26-22(2)33(30-16-10-9-15-29(30)32(26,3)4)27-14-8-7-12-24(27)25-21-23(18-19-28(25)33)31-17-11-20-34-31/h5-21H,1H2,2-4H3/b13-6-.
What are the key properties of 2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan?
2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan has a molecular weight of 440.59 g/mol, XLogP of 8.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan is sourced from PubChem (CID 166995728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).