CID 137251454

C20H32BN3O4P3 — CID 137251454

IUPAC—
SMILES[B-][P+](N(CC)CC)(N(c1ccccc1)P(OC)OC)N(c1ccccc1)P(OC)OC
InChIInChI=1S/C20H32BN3O4P3/c1-7-22(8-2)31(21,23(29(25-3)26-4)19-15-11-9-12-16-19)24(30(27-5)28-6)20-17-13-10-14-18-20/h9-18H,7-8H2,1-6H3
InChIKeyQNCHDOJKWBPSLS-UHFFFAOYSA-N
MW482.23 g/mol
LogP6.23
Rot. Bonds13

About CID 137251454

CID 137251454 (PubChem CID 137251454) has the molecular formula C20H32BN3O4P3 and a molecular weight of 482.23 g/mol.

Molecular Properties

Compound NameCID 137251454
PubChem CID137251454
Molecular FormulaC20H32BN3O4P3
Molecular Weight482.23 g/mol
Exact Mass482.17
IUPAC Name—
SMILES[B-][P+](N(CC)CC)(N(c1ccccc1)P(OC)OC)N(c1ccccc1)P(OC)OC
InChIInChI=1S/C20H32BN3O4P3/c1-7-22(8-2)31(21,23(29(25-3)26-4)19-15-11-9-12-16-19)24(30(27-5)28-6)20-17-13-10-14-18-20/h9-18H,7-8H2,1-6H3
InChIKeyQNCHDOJKWBPSLS-UHFFFAOYSA-N
XLogP6.23
TPSA46.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.23
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-dimethoxyphosphanyl-N-[(N-dimethoxyphosphanylanilino)-phenylphosphanyl]aniline
CID 102311541
N,N-diethylaniline
CID 7061
[3-(diethylamino)phenyl]-triphenylphosphanium
CID 159197877
copper(1+);N-ethyl-N-phenylcarbamodithioate
CID 142768613
N-(3,3-dimethoxypropylsilyl)-N-ethylaniline
CID 172682204
N',N'-bis(2-ethoxyethyl)-1-phenylpropane-1,3-diamine
CID 82942072
N-(difluoromethoxy)-N-ethylaniline
CID 87689991
tris(diethylamino)-(2-methoxyphenyl)phosphanium
CID 3425418
N,N-di(propan-2-yl)aniline;ethanamine
CID 175553373
N,N-diethylaniline;hydrazine
CID 161037544
N-benzyl-N-(2-ethoxyethyl)aniline
CID 57253291
N,N-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]aniline
CID 169196905

Frequently Asked Questions

What is the IUPAC name of CID 137251454?
The IUPAC name of CID 137251454 (CID 137251454) is not available.
What is the SMILES notation for CID 137251454?
The canonical SMILES for CID 137251454 is [B-][P+](N(CC)CC)(N(c1ccccc1)P(OC)OC)N(c1ccccc1)P(OC)OC.
What is the InChIKey of CID 137251454?
The InChIKey is QNCHDOJKWBPSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN3O4P3/c1-7-22(8-2)31(21,23(29(25-3)26-4)19-15-11-9-12-16-19)24(30(27-5)28-6)20-17-13-10-14-18-20/h9-18H,7-8H2,1-6H3.
What are the key properties of CID 137251454?
CID 137251454 has a molecular weight of 482.23 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137251454 is sourced from PubChem (CID 137251454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).