3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]

C35H24 — CID 153369042

IUPAC3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]
SMILESC=CC(=C)c1cccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C35H24/c1-3-23(2)24-11-10-12-25(21-24)26-19-20-34-30(22-26)29-15-6-9-18-33(29)35(34)31-16-7-4-13-27(31)28-14-5-8-17-32(28)35/h3-22H,1-2H2
InChIKeyJFEYFZSMBGBORF-UHFFFAOYSA-N
MW444.58 g/mol
LogP8.90
Rot. Bonds3

About 3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]

3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene] (PubChem CID 153369042) has the molecular formula C35H24 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]
PubChem CID153369042
Molecular FormulaC35H24
Molecular Weight444.58 g/mol
Exact Mass444.19
IUPAC Name3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]
SMILESC=CC(=C)c1cccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C35H24/c1-3-23(2)24-11-10-12-25(21-24)26-19-20-34-30(22-26)29-15-6-9-18-33(29)35(34)31-16-7-4-13-27(31)28-14-5-8-17-32(28)35/h3-22H,1-2H2
InChIKeyJFEYFZSMBGBORF-UHFFFAOYSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 58.90
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

2-buta-1,3-dien-2-yl-9,9'-spirobi[fluorene]
CID 153369638
3,3'-diphenyl-9,9'-spirobi[fluorene]
CID 58789520
methane;3-phenyl-9,9'-spirobi[fluorene]
CID 145237340
2,4-dinaphthalen-2-yl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine
CID 167359528
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
2-(2-phenylphenyl)-4-(3-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153288085
4-(3,5-diphenylphenyl)-6-(3-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 153288013
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 153287870
2,4-diphenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 130261102
2,6-diphenyl-4-[3-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyridine
CID 134272050
2,6-diphenyl-4-[3-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyridine
CID 134272055
2-(3,5-diphenylphenyl)-4-[3-[3-[3-[3-[3-[4-[3-(3,5-diphenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]phenyl]phenyl]-5-phenylphenyl]phenyl]-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 167284789

Frequently Asked Questions

What is the IUPAC name of 3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]?
The IUPAC name of 3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene] (CID 153369042) is 3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene].
What is the SMILES notation for 3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]?
The canonical SMILES for 3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene] is C=CC(=C)c1cccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]?
The InChIKey is JFEYFZSMBGBORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24/c1-3-23(2)24-11-10-12-25(21-24)26-19-20-34-30(22-26)29-15-6-9-18-33(29)35(34)31-16-7-4-13-27(31)28-14-5-8-17-32(28)35/h3-22H,1-2H2.
What are the key properties of 3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]?
3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene] has a molecular weight of 444.58 g/mol, XLogP of 8.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene] is sourced from PubChem (CID 153369042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).