1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine

C32H30N2O10P2 — CID 88525546

IUPAC1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine
SMILESO=P(CNc1cccc(NCP(=O)(OOc2ccccc2)OOc2ccccc2)c1)(OOc1ccccc1)OOc1ccccc1
InChIInChI=1S/C32H30N2O10P2/c35-45(41-37-29-16-5-1-6-17-29,42-38-30-18-7-2-8-19-30)25-33-27-14-13-15-28(24-27)34-26-46(36,43-39-31-20-9-3-10-21-31)44-40-32-22-11-4-12-23-32/h1-24,33-34H,25-26H2
InChIKeyZFKWPLCPKLFIKQ-UHFFFAOYSA-N
MW664.54 g/mol
LogP8.85
Rot. Bonds18

About 1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine

1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine (PubChem CID 88525546) has the molecular formula C32H30N2O10P2 and a molecular weight of 664.54 g/mol. Its IUPAC name is 1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine
PubChem CID88525546
Molecular FormulaC32H30N2O10P2
Molecular Weight664.54 g/mol
Exact Mass664.14
IUPAC Name1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine
SMILESO=P(CNc1cccc(NCP(=O)(OOc2ccccc2)OOc2ccccc2)c1)(OOc1ccccc1)OOc1ccccc1
InChIInChI=1S/C32H30N2O10P2/c35-45(41-37-29-16-5-1-6-17-29,42-38-30-18-7-2-8-19-30)25-33-27-14-13-15-28(24-27)34-26-46(36,43-39-31-20-9-3-10-21-31)44-40-32-22-11-4-12-23-32/h1-24,33-34H,25-26H2
InChIKeyZFKWPLCPKLFIKQ-UHFFFAOYSA-N
XLogP8.85
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.54
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diaminophosphorylperoxybenzene
CID 172833248
N-[3-[[2-(3-methoxyanilino)acetyl]amino]phenyl]benzamide
CID 54814514
N'-(3-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806261
phenoxy phenyl hydrogen phosphate
CID 172853202
(3-hydroxyphenoxy) dihydrogen phosphate
CID 150935561
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
N-benzyl-3-phenylmethoxyaniline
CID 54801332
N-[3-[(2-bromoacetyl)amino]phenyl]-2-phenoxyacetamide
CID 46736695
3-phenylperoxyphenol
CID 87446766
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
azane;phenylperoxybenzene
CID 174490395
4-butoxy-N-[3-[(2-phenoxyacetyl)amino]phenyl]benzamide
CID 17231371

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine (CID 88525546) is 1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine is O=P(CNc1cccc(NCP(=O)(OOc2ccccc2)OOc2ccccc2)c1)(OOc1ccccc1)OOc1ccccc1.
What is the InChIKey of 1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine?
The InChIKey is ZFKWPLCPKLFIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O10P2/c35-45(41-37-29-16-5-1-6-17-29,42-38-30-18-7-2-8-19-30)25-33-27-14-13-15-28(24-27)34-26-46(36,43-39-31-20-9-3-10-21-31)44-40-32-22-11-4-12-23-32/h1-24,33-34H,25-26H2.
What are the key properties of 1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine?
1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine has a molecular weight of 664.54 g/mol, XLogP of 8.85, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[bis(phenylperoxy)phosphorylmethyl]benzene-1,3-diamine is sourced from PubChem (CID 88525546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).