2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]

C36H26 — CID 144925252

IUPAC2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]
SMILESC=C(/C=C\C)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C36H26/c1-3-10-24(2)25-17-19-26(20-18-25)27-21-22-31-30-13-6-9-16-34(30)36(35(31)23-27)32-14-7-4-11-28(32)29-12-5-8-15-33(29)36/h3-23H,2H2,1H3/b10-3-
InChIKeyQMFUMQQUBZJRTN-KMKOMSMNSA-N
MW458.60 g/mol
LogP9.29
Rot. Bonds3

About 2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]

2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene] (PubChem CID 144925252) has the molecular formula C36H26 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]
PubChem CID144925252
Molecular FormulaC36H26
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]
SMILESC=C(/C=C\C)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C36H26/c1-3-10-24(2)25-17-19-26(20-18-25)27-21-22-31-30-13-6-9-16-34(30)36(35(31)23-27)32-14-7-4-11-28(32)29-12-5-8-15-33(29)36/h3-23H,2H2,1H3/b10-3-
InChIKeyQMFUMQQUBZJRTN-KMKOMSMNSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-2-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369031
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
9,9-dimethyl-4-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369615
2-buta-1,3-dien-2-yl-9,9'-spirobi[fluorene]
CID 153369638
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
2-(3,5-diphenylphenyl)-4-[3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-5-phenylphenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 144805599
2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 144979795
2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-6-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230102
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 161036393
2-[3-(3-phenylphenyl)phenyl]-4-[4-[3-(3-phenylphenyl)phenyl]phenyl]-6-[3-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230309

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]?
The IUPAC name of 2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene] (CID 144925252) is 2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene].
What is the SMILES notation for 2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]?
The canonical SMILES for 2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene] is C=C(/C=C\C)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1.
What is the InChIKey of 2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]?
The InChIKey is QMFUMQQUBZJRTN-KMKOMSMNSA-N. The full InChI is InChI=1S/C36H26/c1-3-10-24(2)25-17-19-26(20-18-25)27-21-22-31-30-13-6-9-16-34(30)36(35(31)23-27)32-14-7-4-11-28(32)29-12-5-8-15-33(29)36/h3-23H,2H2,1H3/b10-3-.
What are the key properties of 2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]?
2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene] has a molecular weight of 458.60 g/mol, XLogP of 9.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 144925252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).