CID 20746426

C32H23BF5S — CID 20746426

IUPAC—
SMILESCc1c(C)c(-c2ccc(-c3c(F)c(F)c(F)c(F)c3F)s2)c(C)c(C)c1[B]c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H23BF5S/c1-16-18(3)27(33-22-12-10-21(11-13-22)20-8-6-5-7-9-20)19(4)17(2)25(16)23-14-15-24(39-23)26-28(34)30(36)32(38)31(37)29(26)35/h5-15H,1-4H3
InChIKeyROYVFGJUVGLKNG-UHFFFAOYSA-N
MW545.41 g/mol
LogP8.33
Rot. Bonds5

About CID 20746426

CID 20746426 (PubChem CID 20746426) has the molecular formula C32H23BF5S and a molecular weight of 545.41 g/mol.

Molecular Properties

Compound NameCID 20746426
PubChem CID20746426
Molecular FormulaC32H23BF5S
Molecular Weight545.41 g/mol
Exact Mass545.15
IUPAC Name—
SMILESCc1c(C)c(-c2ccc(-c3c(F)c(F)c(F)c(F)c3F)s2)c(C)c(C)c1[B]c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H23BF5S/c1-16-18(3)27(33-22-12-10-21(11-13-22)20-8-6-5-7-9-20)19(4)17(2)25(16)23-14-15-24(39-23)26-28(34)30(36)32(38)31(37)29(26)35/h5-15H,1-4H3
InChIKeyROYVFGJUVGLKNG-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 5242161
2,3,4,5-Tetrakis(4-fluorophenyl)thiophene
CID 46314131
5-(4-Fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-phenylthiophene
CID 122221805
2-(4-Fluorophenyl)-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene
CID 122221806
1,2-Bis(2-methyl-5-(1-naphthyl)-3-thienyl)perfluorocyclopentene
CID 12184013
2-[(2,5-Dimethylphenyl)methyl]-5-(4-fluorophenyl)thiophene
CID 58224011
2,5-Bis[5-[4-(4-fluorophenyl)phenyl]thiophen-2-yl]thiophene
CID 58320954
2,5-Bis[5-[4-(3,5-difluorophenyl)phenyl]thiophen-2-yl]thiophene
CID 58320956
1,2-Bis(2-methyl-5-phenyl-3-thienyl)tetrafluorobenzene
CID 148886598
2,5-Bis(4-biphenylyl)thiophene
CID 4286041
2,3,4,5-Tetrakis(p-tolyl)thiophene
CID 86138446

Frequently Asked Questions

What is the IUPAC name of CID 20746426?
The IUPAC name of CID 20746426 (CID 20746426) is not available.
What is the SMILES notation for CID 20746426?
The canonical SMILES for CID 20746426 is Cc1c(C)c(-c2ccc(-c3c(F)c(F)c(F)c(F)c3F)s2)c(C)c(C)c1[B]c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 20746426?
The InChIKey is ROYVFGJUVGLKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BF5S/c1-16-18(3)27(33-22-12-10-21(11-13-22)20-8-6-5-7-9-20)19(4)17(2)25(16)23-14-15-24(39-23)26-28(34)30(36)32(38)31(37)29(26)35/h5-15H,1-4H3.
What are the key properties of CID 20746426?
CID 20746426 has a molecular weight of 545.41 g/mol, XLogP of 8.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20746426 is sourced from PubChem (CID 20746426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).