CID 152974110

C27H26BFN3O2 — CID 152974110

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(F)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C27H26BFN3O2/c1-26(2,33)27(3,4)34-28-20-15-16-22(29)21(17-20)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19/h5-17,33H,1-4H3
InChIKeyGIMZZRWFZZWULE-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.82
Rot. Bonds7

About CID 152974110

CID 152974110 (PubChem CID 152974110) has the molecular formula C27H26BFN3O2 and a molecular weight of 454.33 g/mol.

Molecular Properties

Compound NameCID 152974110
PubChem CID152974110
Molecular FormulaC27H26BFN3O2
Molecular Weight454.33 g/mol
Exact Mass454.21
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(F)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C27H26BFN3O2/c1-26(2,33)27(3,4)34-28-20-15-16-22(29)21(17-20)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19/h5-17,33H,1-4H3
InChIKeyGIMZZRWFZZWULE-UHFFFAOYSA-N
XLogP4.82
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 146415001
CID 174029780
CID 174029780
2-[5-[2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]phenyl]phenyl]-2-fluorophenyl]-4,6-diphenyl-1,3,5-triazine
CID 154967458
CID 145082514
CID 145082514
2-(2,5-difluorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 142748845
CID 169131625
CID 169131625
CID 163639190
CID 163639190
CID 142296837
CID 142296837
CID 143906188
CID 143906188
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorobenzonitrile
CID 134476233
CID 174092996
CID 174092996
CID 66587186
CID 66587186

Frequently Asked Questions

What is the IUPAC name of CID 152974110?
The IUPAC name of CID 152974110 (CID 152974110) is not available.
What is the SMILES notation for CID 152974110?
The canonical SMILES for CID 152974110 is CC(C)(O)C(C)(C)O[B]c1ccc(F)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of CID 152974110?
The InChIKey is GIMZZRWFZZWULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BFN3O2/c1-26(2,33)27(3,4)34-28-20-15-16-22(29)21(17-20)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19/h5-17,33H,1-4H3.
What are the key properties of CID 152974110?
CID 152974110 has a molecular weight of 454.33 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152974110 is sourced from PubChem (CID 152974110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).