CID 135069012

C19H34BO5P2+ — CID 135069012

IUPAC—
SMILES[B][P+](OCC)(OCC)C(CCCC)(c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C19H34BO5P2/c1-6-11-17-19(18-15-13-12-14-16-18,26(20,22-7-2)23-8-3)27(21,24-9-4)25-10-5/h12-16H,6-11,17H2,1-5H3/q+1
InChIKeyHQEAJMZCNSHSQD-UHFFFAOYSA-N
MW415.24 g/mol
LogP6.30
Rot. Bonds14

About CID 135069012

CID 135069012 (PubChem CID 135069012) has the molecular formula C19H34BO5P2+ and a molecular weight of 415.24 g/mol.

Molecular Properties

Compound NameCID 135069012
PubChem CID135069012
Molecular FormulaC19H34BO5P2+
Molecular Weight415.24 g/mol
Exact Mass415.20
IUPAC Name—
SMILES[B][P+](OCC)(OCC)C(CCCC)(c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C19H34BO5P2/c1-6-11-17-19(18-15-13-12-14-16-18,26(20,22-7-2)23-8-3)27(21,24-9-4)25-10-5/h12-16H,6-11,17H2,1-5H3/q+1
InChIKeyHQEAJMZCNSHSQD-UHFFFAOYSA-N
XLogP6.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.24
LogP ≤ 56.30
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

1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703
2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one
CID 42646894
bis(2,2-diethylhexyl) phenyl phosphate
CID 140887770
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde
CID 11162104
tris(1,1-diphenyltridecyl) phosphate
CID 87921329
2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium
CID 163989684
N-[bis(diethoxyphosphoryl)-phenylmethyl]formamide
CID 132564098
1,1-diphenylpentan-1-amine
CID 10263654
1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
CID 91744206
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
1,1,2,2-tetrahexoxyethylbenzene
CID 3939023

Frequently Asked Questions

What is the IUPAC name of CID 135069012?
The IUPAC name of CID 135069012 (CID 135069012) is not available.
What is the SMILES notation for CID 135069012?
The canonical SMILES for CID 135069012 is [B][P+](OCC)(OCC)C(CCCC)(c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of CID 135069012?
The InChIKey is HQEAJMZCNSHSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34BO5P2/c1-6-11-17-19(18-15-13-12-14-16-18,26(20,22-7-2)23-8-3)27(21,24-9-4)25-10-5/h12-16H,6-11,17H2,1-5H3/q+1.
What are the key properties of CID 135069012?
CID 135069012 has a molecular weight of 415.24 g/mol, XLogP of 6.30, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135069012 is sourced from PubChem (CID 135069012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).