CID 174062298

C22H30B3F2N2O2P — CID 174062298

IUPAC—
SMILES[B]C([B])(C)C(P)(c1cc(C)c(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)c(C)c1)C(C)(F)F
InChIInChI=1S/C22H30B3F2N2O2P/c1-13-9-15(22(32,20(7,23)24)21(8,26)27)10-14(2)17(13)29-12-16(11-28-29)25-30-18(3,4)19(5,6)31-25/h9-12H,32H2,1-8H3
InChIKeyJTEKZKGZSIXGEJ-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.99
Rot. Bonds5

About CID 174062298

CID 174062298 (PubChem CID 174062298) has the molecular formula C22H30B3F2N2O2P and a molecular weight of 455.90 g/mol.

Molecular Properties

Compound NameCID 174062298
PubChem CID174062298
Molecular FormulaC22H30B3F2N2O2P
Molecular Weight455.90 g/mol
Exact Mass456.23
IUPAC Name—
SMILES[B]C([B])(C)C(P)(c1cc(C)c(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)c(C)c1)C(C)(F)F
InChIInChI=1S/C22H30B3F2N2O2P/c1-13-9-15(22(32,20(7,23)24)21(8,26)27)10-14(2)17(13)29-12-16(11-28-29)25-30-18(3,4)19(5,6)31-25/h9-12H,32H2,1-8H3
InChIKeyJTEKZKGZSIXGEJ-UHFFFAOYSA-N
XLogP3.99
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66521162
1-(3,3-difluoro-2,2-dimethylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142510572
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771
1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140792739
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine
CID 169303747
bis(phosphanyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 123424092
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanal
CID 147325958
1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66521009
1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90104495
3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 139026357
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 66520914
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013

Frequently Asked Questions

What is the IUPAC name of CID 174062298?
The IUPAC name of CID 174062298 (CID 174062298) is not available.
What is the SMILES notation for CID 174062298?
The canonical SMILES for CID 174062298 is [B]C([B])(C)C(P)(c1cc(C)c(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)c(C)c1)C(C)(F)F.
What is the InChIKey of CID 174062298?
The InChIKey is JTEKZKGZSIXGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30B3F2N2O2P/c1-13-9-15(22(32,20(7,23)24)21(8,26)27)10-14(2)17(13)29-12-16(11-28-29)25-30-18(3,4)19(5,6)31-25/h9-12H,32H2,1-8H3.
What are the key properties of CID 174062298?
CID 174062298 has a molecular weight of 455.90 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062298 is sourced from PubChem (CID 174062298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).