[7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium

C35H40N2OP+ — CID 176741384

IUPAC[7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(c1)P(=O)(c1ccccc1)C1=CC(=[N+](CC)CC)C=CC1=C2c1c(C)cccc1C
InChIInChI=1S/C35H40N2OP/c1-7-36(8-2)27-19-21-30-32(23-27)39(38,29-17-12-11-13-18-29)33-24-28(37(9-3)10-4)20-22-31(33)35(30)34-25(5)15-14-16-26(34)6/h11-24H,7-10H2,1-6H3/q+1
InChIKeyVCXRTWMNXOUIEU-UHFFFAOYSA-N
MW535.69 g/mol
LogP7.23
Rot. Bonds7

About [7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium

[7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium (PubChem CID 176741384) has the molecular formula C35H40N2OP+ and a molecular weight of 535.69 g/mol. Its IUPAC name is [7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium
PubChem CID176741384
Molecular FormulaC35H40N2OP+
Molecular Weight535.69 g/mol
Exact Mass535.29
IUPAC Name[7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(c1)P(=O)(c1ccccc1)C1=CC(=[N+](CC)CC)C=CC1=C2c1c(C)cccc1C
InChIInChI=1S/C35H40N2OP/c1-7-36(8-2)27-19-21-30-32(23-27)39(38,29-17-12-11-13-18-29)33-24-28(37(9-3)10-4)20-22-31(33)35(30)34-25(5)15-14-16-26(34)6/h11-24H,7-10H2,1-6H3/q+1
InChIKeyVCXRTWMNXOUIEU-UHFFFAOYSA-N
XLogP7.23
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 75444
CID 75444
CID 17407
CID 17407
CID 12450
CID 12450
CID 160620
CID 160620
CID 413728
CID 413728
CID 16212511
CID 16212511
CID 160677
CID 160677
CID 75445
CID 75445
CID 160763
CID 160763
CID 16956
CID 16956
CID 106509
CID 106509
CID 11979726
CID 11979726

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium?
The IUPAC name of [7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium (CID 176741384) is [7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium.
What is the SMILES notation for [7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium?
The canonical SMILES for [7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(c1)P(=O)(c1ccccc1)C1=CC(=[N+](CC)CC)C=CC1=C2c1c(C)cccc1C.
What is the InChIKey of [7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium?
The InChIKey is VCXRTWMNXOUIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2OP/c1-7-36(8-2)27-19-21-30-32(23-27)39(38,29-17-12-11-13-18-29)33-24-28(37(9-3)10-4)20-22-31(33)35(30)34-25(5)15-14-16-26(34)6/h11-24H,7-10H2,1-6H3/q+1.
What are the key properties of [7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium?
[7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium has a molecular weight of 535.69 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)-10-(2,6-dimethylphenyl)-5-oxo-5-phenylacridophosphin-3-ylidene]-diethylazanium is sourced from PubChem (CID 176741384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).