4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine

C44H34N2 — CID 166669539

IUPAC4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine
SMILESC=C/C=C\C1=C(C)C2(c3ccccc31)c1ccccc1-c1ccc(-c3cc(-c4ccnc(-c5ccccn5)c4)ccc3C)c(C)c12
InChIInChI=1S/C44H34N2/c1-5-6-13-34-30(4)44(39-16-9-7-14-35(34)39)40-17-10-8-15-36(40)37-22-21-33(29(3)43(37)44)38-26-31(20-19-28(38)2)32-23-25-46-42(27-32)41-18-11-12-24-45-41/h5-27H,1H2,2-4H3/b13-6-
InChIKeyJZYBXKUIEXKQGY-MLPAPPSSSA-N
MW590.77 g/mol
LogP10.94
Rot. Bonds5

About 4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine

4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine (PubChem CID 166669539) has the molecular formula C44H34N2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine
PubChem CID166669539
Molecular FormulaC44H34N2
Molecular Weight590.77 g/mol
Exact Mass590.27
IUPAC Name4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine
SMILESC=C/C=C\C1=C(C)C2(c3ccccc31)c1ccccc1-c1ccc(-c3cc(-c4ccnc(-c5ccccn5)c4)ccc3C)c(C)c12
InChIInChI=1S/C44H34N2/c1-5-6-13-34-30(4)44(39-16-9-7-14-35(34)39)40-17-10-8-15-36(40)37-22-21-33(29(3)43(37)44)38-26-31(20-19-28(38)2)32-23-25-46-42(27-32)41-18-11-12-24-45-41/h5-27H,1H2,2-4H3/b13-6-
InChIKeyJZYBXKUIEXKQGY-MLPAPPSSSA-N
XLogP10.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine?
The IUPAC name of 4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine (CID 166669539) is 4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine.
What is the SMILES notation for 4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine?
The canonical SMILES for 4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine is C=C/C=C\C1=C(C)C2(c3ccccc31)c1ccccc1-c1ccc(-c3cc(-c4ccnc(-c5ccccn5)c4)ccc3C)c(C)c12.
What is the InChIKey of 4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine?
The InChIKey is JZYBXKUIEXKQGY-MLPAPPSSSA-N. The full InChI is InChI=1S/C44H34N2/c1-5-6-13-34-30(4)44(39-16-9-7-14-35(34)39)40-17-10-8-15-36(40)37-22-21-33(29(3)43(37)44)38-26-31(20-19-28(38)2)32-23-25-46-42(27-32)41-18-11-12-24-45-41/h5-27H,1H2,2-4H3/b13-6-.
What are the key properties of 4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine?
4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine has a molecular weight of 590.77 g/mol, XLogP of 10.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine is sourced from PubChem (CID 166669539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).