[7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium

C26H38N2O3P+ — CID 140893315

IUPAC[7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
SMILESCC(C)OP(=O)(OC(C)C)C1=C2C=CC(=[N+](C)C)C=C2C(C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C26H38N2O3P/c1-17(2)30-32(29,31-18(3)4)25-21-13-11-19(27(7)8)15-23(21)26(5,6)24-16-20(28(9)10)12-14-22(24)25/h11-18H,1-10H3/q+1
InChIKeyGHERTCXDHHFQIP-UHFFFAOYSA-N
MW457.58 g/mol
LogP6.01
Rot. Bonds6

About [7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium

[7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium (PubChem CID 140893315) has the molecular formula C26H38N2O3P+ and a molecular weight of 457.58 g/mol. Its IUPAC name is [7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
PubChem CID140893315
Molecular FormulaC26H38N2O3P+
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name[7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
SMILESCC(C)OP(=O)(OC(C)C)C1=C2C=CC(=[N+](C)C)C=C2C(C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C26H38N2O3P/c1-17(2)30-32(29,31-18(3)4)25-21-13-11-19(27(7)8)15-23(21)26(5,6)24-16-20(28(9)10)12-14-22(24)25/h11-18H,1-10H3/q+1
InChIKeyGHERTCXDHHFQIP-UHFFFAOYSA-N
XLogP6.01
TPSA41.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(dimethylamino)-10-(1-hydroxyethyl)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium;ethane
CID 170787544
4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate
CID 58069277
[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 123350482
[7-(dimethylamino)-9,9-diethylanthracen-2-ylidene]-dimethylazanium
CID 23528837
1-[6-(dimethylamino)-10,10-dimethyl-3H-anthracen-9-yl]ethanone
CID 170787575
[7-(diethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium;methane
CID 158364674
[6-(dimethylamino)-9-phenylfluoren-3-ylidene]-dimethylazanium
CID 58596196
[7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol
CID 178176797
N,N,5,6,8,8-hexamethyl-7-methylidenenaphthalen-2-amine
CID 22088221
[10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 149423532
[10-[2-(bromomethyl)phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 123825743
bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane
CID 54201575

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium (CID 140893315) is [7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium is CC(C)OP(=O)(OC(C)C)C1=C2C=CC(=[N+](C)C)C=C2C(C)(C)c2cc(N(C)C)ccc21.
What is the InChIKey of [7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
The InChIKey is GHERTCXDHHFQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3P/c1-17(2)30-32(29,31-18(3)4)25-21-13-11-19(27(7)8)15-23(21)26(5,6)24-16-20(28(9)10)12-14-22(24)25/h11-18H,1-10H3/q+1.
What are the key properties of [7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
[7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium has a molecular weight of 457.58 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium is sourced from PubChem (CID 140893315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).