[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

[7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium
CID 147988149
7-hydroxy-10-(2-methylphenyl)-5-oxo-5-phenylacridophosphin-3-one
CID 132564416
[9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium
CID 58596207
4-[3,7-bis(diethylamino)-5-oxo-5-phenyl-10H-acridophosphin-10-yl]-3,5-dimethylbenzoic acid;methyl hypochlorite
CID 142297887
10-(2,6-dimethoxyphenyl)-3-N,3-N,7-N,7-N-tetraethyl-5-oxo-5-phenyl-10H-acridophosphine-3,7-diamine;methyl hypochlorite
CID 142297871
[4-[11-[4-(diethylamino)phenyl]-8-[2-(hydroxymethyl)-6-methoxyphenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 176624696
[7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium
CID 164543988
[7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium
CID 160562017
(4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
CID 176729044
3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline
CID 20537794
bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743
[10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel
CID 167484553

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).