CID 21359979

C25H19BF — CID 21359979

IUPAC—
SMILESC[B]c1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C)c2)cc1F
InChIInChI=1S/C25H19BF/c1-18-4-6-20(7-5-18)10-13-23-14-11-21(16-19(23)2)8-9-22-12-15-24(26-3)25(27)17-22/h4-7,11-12,14-17H,1-3H3
InChIKeyLIFSPTNYDUMIHH-UHFFFAOYSA-N
MW349.24 g/mol
LogP4.62
Rot. Bonds1

About CID 21359979

CID 21359979 (PubChem CID 21359979) has the molecular formula C25H19BF and a molecular weight of 349.24 g/mol.

Molecular Properties

Compound NameCID 21359979
PubChem CID21359979
Molecular FormulaC25H19BF
Molecular Weight349.24 g/mol
Exact Mass349.16
IUPAC Name—
SMILESC[B]c1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C)c2)cc1F
InChIInChI=1S/C25H19BF/c1-18-4-6-20(7-5-18)10-13-23-14-11-21(16-19(23)2)8-9-22-12-15-24(26-3)25(27)17-22/h4-7,11-12,14-17H,1-3H3
InChIKeyLIFSPTNYDUMIHH-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 21360032
CID 21360032
CID 21359958
CID 21359958
CID 21360055
CID 21360055
1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91320701
2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 91546955
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 69096697
1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 54001009
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene
CID 21359852

Frequently Asked Questions

What is the IUPAC name of CID 21359979?
The IUPAC name of CID 21359979 (CID 21359979) is not available.
What is the SMILES notation for CID 21359979?
The canonical SMILES for CID 21359979 is C[B]c1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C)c2)cc1F.
What is the InChIKey of CID 21359979?
The InChIKey is LIFSPTNYDUMIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BF/c1-18-4-6-20(7-5-18)10-13-23-14-11-21(16-19(23)2)8-9-22-12-15-24(26-3)25(27)17-22/h4-7,11-12,14-17H,1-3H3.
What are the key properties of CID 21359979?
CID 21359979 has a molecular weight of 349.24 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21359979 is sourced from PubChem (CID 21359979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).