CID 135054109

C18H22BO3P2+ — CID 135054109

IUPAC—
SMILES[B][P+](c1ccccc1)(c1ccccc1)C(CC=C)P(=O)(OC)OC
InChIInChI=1S/C18H22BO3P2/c1-4-11-18(24(20,21-2)22-3)23(19,16-12-7-5-8-13-16)17-14-9-6-10-15-17/h4-10,12-15,18H,1,11H2,2-3H3/q+1
InChIKeyXBHGINUNVPNHNZ-UHFFFAOYSA-N
MW359.13 g/mol
LogP4.13
Rot. Bonds8

About CID 135054109

CID 135054109 (PubChem CID 135054109) has the molecular formula C18H22BO3P2+ and a molecular weight of 359.13 g/mol.

Molecular Properties

Compound NameCID 135054109
PubChem CID135054109
Molecular FormulaC18H22BO3P2+
Molecular Weight359.13 g/mol
Exact Mass359.11
IUPAC Name—
SMILES[B][P+](c1ccccc1)(c1ccccc1)C(CC=C)P(=O)(OC)OC
InChIInChI=1S/C18H22BO3P2/c1-4-11-18(24(20,21-2)22-3)23(19,16-12-7-5-8-13-16)17-14-9-6-10-15-17/h4-10,12-15,18H,1,11H2,2-3H3/q+1
InChIKeyXBHGINUNVPNHNZ-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[methoxy(prop-2-enyl)phosphoryl]oxybenzene
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3,3-bis(dimethoxyphosphoryl)propoxybenzene
CID 10215479
1-dimethoxyphosphoryl-2-phenylethanamine
CID 12504647
N-(1-methoxybut-3-enyl)benzamide
CID 3700027
(1-dimethoxyphosphoryl-2-phenylethoxy)-trimethylsilane
CID 11347186
[(2R)-2-methylpent-4-enyl]benzene
CID 163762006
triphenyl(prop-2-enyl)phosphanium perchlorate
CID 21492296
[(2S)-2-(methoxymethoxy)pent-4-enyl]benzene
CID 101457567
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
dimethyl-(2-oxoethyl)-phenylphosphanium
CID 88763012

Frequently Asked Questions

What is the IUPAC name of CID 135054109?
The IUPAC name of CID 135054109 (CID 135054109) is not available.
What is the SMILES notation for CID 135054109?
The canonical SMILES for CID 135054109 is [B][P+](c1ccccc1)(c1ccccc1)C(CC=C)P(=O)(OC)OC.
What is the InChIKey of CID 135054109?
The InChIKey is XBHGINUNVPNHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BO3P2/c1-4-11-18(24(20,21-2)22-3)23(19,16-12-7-5-8-13-16)17-14-9-6-10-15-17/h4-10,12-15,18H,1,11H2,2-3H3/q+1.
What are the key properties of CID 135054109?
CID 135054109 has a molecular weight of 359.13 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135054109 is sourced from PubChem (CID 135054109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).