3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene

C35H34F2 — CID 168720198

IUPAC3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene
SMILESCC(C)(C)c1ccc(C(CC(c2ccccc2)c2ccc3c(c2)-c2ccccc2C3(C)C)=C(F)F)cc1
InChIInChI=1S/C35H34F2/c1-34(2,3)26-18-15-24(16-19-26)29(33(36)37)22-28(23-11-7-6-8-12-23)25-17-20-32-30(21-25)27-13-9-10-14-31(27)35(32,4)5/h6-21,28H,22H2,1-5H3
InChIKeyAUFZSTQZSRXOGQ-UHFFFAOYSA-N
MW492.65 g/mol
LogP10.12
Rot. Bonds5

About 3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene

3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene (PubChem CID 168720198) has the molecular formula C35H34F2 and a molecular weight of 492.65 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene
PubChem CID168720198
Molecular FormulaC35H34F2
Molecular Weight492.65 g/mol
Exact Mass492.26
IUPAC Name3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene
SMILESCC(C)(C)c1ccc(C(CC(c2ccccc2)c2ccc3c(c2)-c2ccccc2C3(C)C)=C(F)F)cc1
InChIInChI=1S/C35H34F2/c1-34(2,3)26-18-15-24(16-19-26)29(33(36)37)22-28(23-11-7-6-8-12-23)25-17-20-32-30(21-25)27-13-9-10-14-31(27)35(32,4)5/h6-21,28H,22H2,1-5H3
InChIKeyAUFZSTQZSRXOGQ-UHFFFAOYSA-N
XLogP10.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene (CID 168720198) is 3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene is CC(C)(C)c1ccc(C(CC(c2ccccc2)c2ccc3c(c2)-c2ccccc2C3(C)C)=C(F)F)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene?
The InChIKey is AUFZSTQZSRXOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2/c1-34(2,3)26-18-15-24(16-19-26)29(33(36)37)22-28(23-11-7-6-8-12-23)25-17-20-32-30(21-25)27-13-9-10-14-31(27)35(32,4)5/h6-21,28H,22H2,1-5H3.
What are the key properties of 3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene?
3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene has a molecular weight of 492.65 g/mol, XLogP of 10.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)-4,4-difluoro-1-phenylbut-3-enyl]-9,9-dimethylfluorene is sourced from PubChem (CID 168720198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).