CID 21359958

C25H18BF2 — CID 21359958

IUPAC—
SMILESC[B]c1c(F)cc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C)c2)cc1F
InChIInChI=1S/C25H18BF2/c1-17-4-6-19(7-5-17)10-12-22-13-11-20(14-18(22)2)8-9-21-15-23(27)25(26-3)24(28)16-21/h4-7,11,13-16H,1-3H3
InChIKeyHUKOJNQUJAQZEW-UHFFFAOYSA-N
MW367.23 g/mol
LogP4.76
Rot. Bonds1

About CID 21359958

CID 21359958 (PubChem CID 21359958) has the molecular formula C25H18BF2 and a molecular weight of 367.23 g/mol.

Molecular Properties

Compound NameCID 21359958
PubChem CID21359958
Molecular FormulaC25H18BF2
Molecular Weight367.23 g/mol
Exact Mass367.15
IUPAC Name—
SMILESC[B]c1c(F)cc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C)c2)cc1F
InChIInChI=1S/C25H18BF2/c1-17-4-6-19(7-5-17)10-12-22-13-11-20(14-18(22)2)8-9-21-15-23(27)25(26-3)24(28)16-21/h4-7,11,13-16H,1-3H3
InChIKeyHUKOJNQUJAQZEW-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 54.76
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 21359979
CID 21359979
CID 21360032
CID 21360032
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
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
CID 21360099
CID 21360099
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
CID 21360055
CID 21360055
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 54001009
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
CID 20683361

Frequently Asked Questions

What is the IUPAC name of CID 21359958?
The IUPAC name of CID 21359958 (CID 21359958) is not available.
What is the SMILES notation for CID 21359958?
The canonical SMILES for CID 21359958 is C[B]c1c(F)cc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C)c2)cc1F.
What is the InChIKey of CID 21359958?
The InChIKey is HUKOJNQUJAQZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BF2/c1-17-4-6-19(7-5-17)10-12-22-13-11-20(14-18(22)2)8-9-21-15-23(27)25(26-3)24(28)16-21/h4-7,11,13-16H,1-3H3.
What are the key properties of CID 21359958?
CID 21359958 has a molecular weight of 367.23 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21359958 is sourced from PubChem (CID 21359958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).