CID 50908472

C21H30BO5P2 — CID 50908472

IUPAC—
SMILESCCOP(OCC)C(Cc1ccccc1)(Cc1ccccc1)P(=O)(OC)OC.[B]
InChIInChI=1S/C21H30O5P2.B/c1-5-25-27(26-6-2)21(28(22,23-3)24-4,17-19-13-9-7-10-14-19)18-20-15-11-8-12-16-20;/h7-16H,5-6,17-18H2,1-4H3;
InChIKeyOJIGGMDELFBXHU-UHFFFAOYSA-N
MW435.23 g/mol
LogP5.66
Rot. Bonds12

About CID 50908472

CID 50908472 (PubChem CID 50908472) has the molecular formula C21H30BO5P2 and a molecular weight of 435.23 g/mol.

Molecular Properties

Compound NameCID 50908472
PubChem CID50908472
Molecular FormulaC21H30BO5P2
Molecular Weight435.23 g/mol
Exact Mass435.17
IUPAC Name—
SMILESCCOP(OCC)C(Cc1ccccc1)(Cc1ccccc1)P(=O)(OC)OC.[B]
InChIInChI=1S/C21H30O5P2.B/c1-5-25-27(26-6-2)21(28(22,23-3)24-4,17-19-13-9-7-10-14-19)18-20-15-11-8-12-16-20;/h7-16H,5-6,17-18H2,1-4H3;
InChIKeyOJIGGMDELFBXHU-UHFFFAOYSA-N
XLogP5.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.23
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dichloro-2-diethoxyphosphorylethyl)benzene
CID 11141450
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
(1S)-1-dimethoxyphosphoryl-1-phenylpropan-1-ol
CID 125471750
2-benzyl-1-dimethoxyphosphoryl-3-phenylpropan-2-ol
CID 15584229
benzyl(diethoxy)phosphane
CID 13274714
benzyl ethyl methyl phosphate
CID 152677778
N-dimethoxyphosphoryl-1-phenylmethanamine
CID 10954934
2-chloro-1-dimethoxyphosphoryl-1-phenylethanol
CID 12886121
1-[methoxy(phenyl)phosphoryl]-2,2-dimethyl-3-phenylpropan-1-one
CID 19758093
(2-methoxy-2-methylpropyl)benzene
CID 3842751
N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine
CID 141404813
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198

Frequently Asked Questions

What is the IUPAC name of CID 50908472?
The IUPAC name of CID 50908472 (CID 50908472) is not available.
What is the SMILES notation for CID 50908472?
The canonical SMILES for CID 50908472 is CCOP(OCC)C(Cc1ccccc1)(Cc1ccccc1)P(=O)(OC)OC.[B].
What is the InChIKey of CID 50908472?
The InChIKey is OJIGGMDELFBXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5P2.B/c1-5-25-27(26-6-2)21(28(22,23-3)24-4,17-19-13-9-7-10-14-19)18-20-15-11-8-12-16-20;/h7-16H,5-6,17-18H2,1-4H3;.
What are the key properties of CID 50908472?
CID 50908472 has a molecular weight of 435.23 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 50908472 is sourced from PubChem (CID 50908472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).