CID 169240874

C33H45BFN5O2P — CID 169240874

IUPAC—
SMILESC=O.CCC/N=C/c1cc(C)cc(OC)c1N.CNC=P1(C)C[B]c2c1cc(C(CN)C1CC1)nc2-c1ccc(F)cc1
InChIInChI=1S/C20H25BFN3P.C12H18N2O.CH2O/c1-24-12-26(2)11-21-19-18(26)9-17(16(10-23)13-3-4-13)25-20(19)14-5-7-15(22)8-6-14;1-4-5-14-8-10-6-9(2)7-11(15-3)12(10)13;1-2/h5-9,12-13,16,24H,3-4,10-11,23H2,1-2H3;6-8H,4-5,13H2,1-3H3;1H2/b;14-8+;
InChIKeyBYBPBBDTGLXJSF-TXTNVABFSA-N
MW604.54 g/mol
LogP4.12
Rot. Bonds9

About CID 169240874

CID 169240874 (PubChem CID 169240874) has the molecular formula C33H45BFN5O2P and a molecular weight of 604.54 g/mol.

Molecular Properties

Compound NameCID 169240874
PubChem CID169240874
Molecular FormulaC33H45BFN5O2P
Molecular Weight604.54 g/mol
Exact Mass604.34
IUPAC Name—
SMILESC=O.CCC/N=C/c1cc(C)cc(OC)c1N.CNC=P1(C)C[B]c2c1cc(C(CN)C1CC1)nc2-c1ccc(F)cc1
InChIInChI=1S/C20H25BFN3P.C12H18N2O.CH2O/c1-24-12-26(2)11-21-19-18(26)9-17(16(10-23)13-3-4-13)25-20(19)14-5-7-15(22)8-6-14;1-4-5-14-8-10-6-9(2)7-11(15-3)12(10)13;1-2/h5-9,12-13,16,24H,3-4,10-11,23H2,1-2H3;6-8H,4-5,13H2,1-3H3;1H2/b;14-8+;
InChIKeyBYBPBBDTGLXJSF-TXTNVABFSA-N
XLogP4.12
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.54
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169240874?
The IUPAC name of CID 169240874 (CID 169240874) is not available.
What is the SMILES notation for CID 169240874?
The canonical SMILES for CID 169240874 is C=O.CCC/N=C/c1cc(C)cc(OC)c1N.CNC=P1(C)C[B]c2c1cc(C(CN)C1CC1)nc2-c1ccc(F)cc1.
What is the InChIKey of CID 169240874?
The InChIKey is BYBPBBDTGLXJSF-TXTNVABFSA-N. The full InChI is InChI=1S/C20H25BFN3P.C12H18N2O.CH2O/c1-24-12-26(2)11-21-19-18(26)9-17(16(10-23)13-3-4-13)25-20(19)14-5-7-15(22)8-6-14;1-4-5-14-8-10-6-9(2)7-11(15-3)12(10)13;1-2/h5-9,12-13,16,24H,3-4,10-11,23H2,1-2H3;6-8H,4-5,13H2,1-3H3;1H2/b;14-8+;.
What are the key properties of CID 169240874?
CID 169240874 has a molecular weight of 604.54 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169240874 is sourced from PubChem (CID 169240874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).