1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene

C38H33F — CID 130307286

IUPAC1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene
SMILESCC/C=C\C=C/Cc1ccc(C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C38H33F/c1-2-3-4-5-7-10-29-13-15-34(16-14-29)38(35-21-17-31(18-22-35)30-11-8-6-9-12-30)36-23-19-32(20-24-36)33-25-27-37(39)28-26-33/h3-9,11-28,38H,2,10H2,1H3/b4-3-,7-5-
InChIKeyULRKJUSNQWOROM-MRWCJKGFSA-N
MW508.68 g/mol
LogP10.40
Rot. Bonds9

About 1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene

1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene (PubChem CID 130307286) has the molecular formula C38H33F and a molecular weight of 508.68 g/mol. Its IUPAC name is 1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene
PubChem CID130307286
Molecular FormulaC38H33F
Molecular Weight508.68 g/mol
Exact Mass508.26
IUPAC Name1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene
SMILESCC/C=C\C=C/Cc1ccc(C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C38H33F/c1-2-3-4-5-7-10-29-13-15-34(16-14-29)38(35-21-17-31(18-22-35)30-11-8-6-9-12-30)36-23-19-32(20-24-36)33-25-27-37(39)28-26-33/h3-9,11-28,38H,2,10H2,1H3/b4-3-,7-5-
InChIKeyULRKJUSNQWOROM-MRWCJKGFSA-N
XLogP10.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene?
The IUPAC name of 1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene (CID 130307286) is 1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene.
What is the SMILES notation for 1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene?
The canonical SMILES for 1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene is CC/C=C\C=C/Cc1ccc(C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene?
The InChIKey is ULRKJUSNQWOROM-MRWCJKGFSA-N. The full InChI is InChI=1S/C38H33F/c1-2-3-4-5-7-10-29-13-15-34(16-14-29)38(35-21-17-31(18-22-35)30-11-8-6-9-12-30)36-23-19-32(20-24-36)33-25-27-37(39)28-26-33/h3-9,11-28,38H,2,10H2,1H3/b4-3-,7-5-.
What are the key properties of 1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene?
1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene has a molecular weight of 508.68 g/mol, XLogP of 10.40, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-[[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]-(4-phenylphenyl)methyl]phenyl]benzene is sourced from PubChem (CID 130307286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).