trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide

C98H82F4IN4Na3O27P5- — CID 159008876

IUPACtrisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide
SMILESC1CCOC1.CP(C)(=O)OP(=O)(OCc1ccccc1)OCc1ccccc1.O=P(O)(O)Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3.O=P(OCc1ccccc1)(OCc1ccccc1)Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3.O=P([O-])([O-])Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3.O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3.[H-].[I-].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H23FNO6P.2C16H11FNO6P.C16H10FNO3.C16H20O5P2.C4H8O.HI.3Na.H/c31-25-14-8-7-13-23(25)26-16-28(24-15-29-30(35-20-34-29)17-27(24)32-26)38-39(33,36-18-21-9-3-1-4-10-21)37-19-22-11-5-2-6-12-22;2*17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12;17-11-4-2-1-3-9(11)12-6-14(19)10-5-15-16(21-8-20-15)7-13(10)18-12;1-22(2,17)21-23(18,19-13-15-9-5-3-6-10-15)20-14-16-11-7-4-8-12-16;1-2-4-5-3-1;;;;;/h1-17H,18-20H2;2*1-7H,8H2,(H2,19,20,21);1-7H,8H2,(H,18,19);3-12H,13-14H2,1-2H3;1-4H2;1H;;;;/q;;;;;;;3*+1;-1/p-3
InChIKeyRDMTXPDYDGCYGC-UHFFFAOYSA-K
MW2174.47 g/mol
LogP9.98
Rot. Bonds24

About trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide

trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide (PubChem CID 159008876) has the molecular formula C98H82F4IN4Na3O27P5- and a molecular weight of 2174.47 g/mol. Its IUPAC name is trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide.

Molecular Properties

Compound Nametrisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide
PubChem CID159008876
Molecular FormulaC98H82F4IN4Na3O27P5-
Molecular Weight2174.47 g/mol
Exact Mass2173.25
IUPAC Nametrisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide
SMILESC1CCOC1.CP(C)(=O)OP(=O)(OCc1ccccc1)OCc1ccccc1.O=P(O)(O)Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3.O=P(OCc1ccccc1)(OCc1ccccc1)Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3.O=P([O-])([O-])Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3.O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3.[H-].[I-].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H23FNO6P.2C16H11FNO6P.C16H10FNO3.C16H20O5P2.C4H8O.HI.3Na.H/c31-25-14-8-7-13-23(25)26-16-28(24-15-29-30(35-20-34-29)17-27(24)32-26)38-39(33,36-18-21-9-3-1-4-10-21)37-19-22-11-5-2-6-12-22;2*17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12;17-11-4-2-1-3-9(11)12-6-14(19)10-5-15-16(21-8-20-15)7-13(10)18-12;1-22(2,17)21-23(18,19-13-15-9-5-3-6-10-15)20-14-16-11-7-4-8-12-16;1-2-4-5-3-1;;;;;/h1-17H,18-20H2;2*1-7H,8H2,(H2,19,20,21);1-7H,8H2,(H,18,19);3-12H,13-14H2,1-2H3;1-4H2;1H;;;;/q;;;;;;;3*+1;-1/p-3
InChIKeyRDMTXPDYDGCYGC-UHFFFAOYSA-K
XLogP9.98
TPSA400.37 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002174.47
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide with MolForge

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Related Compounds

dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
CID 45104205
[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate
CID 24812775
sodium;dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate;dibenzyl dimethylphosphoryl phosphate;dibenzyl [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] phosphate;hydride;2-(3-hydroxyphenyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one;methanol;oxolane;[3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] dihydrogen phosphate
CID 161240955
dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate
CID 140617165
dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
CID 59392953
benzyl 6,8-dimethyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 30333547
methyl 2-(2-fluorophenyl)-4-methoxyquinoline-7-carboxylate
CID 169130532
dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate
CID 58052628
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10224036
6-fluoro-2-methyl-7-phenylmethoxy-1H-quinolin-4-one
CID 22641455
6-fluoro-2-(2-fluorophenyl)-4-methoxyquinoline-7-carbonyl chloride
CID 176738722
8-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-6-carboxylic acid
CID 63376945

Frequently Asked Questions

What is the IUPAC name of trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide?
The IUPAC name of trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide (CID 159008876) is trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide.
What is the SMILES notation for trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide?
The canonical SMILES for trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide is C1CCOC1.CP(C)(=O)OP(=O)(OCc1ccccc1)OCc1ccccc1.O=P(O)(O)Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3.O=P(OCc1ccccc1)(OCc1ccccc1)Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3.O=P([O-])([O-])Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3.O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3.[H-].[I-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide?
The InChIKey is RDMTXPDYDGCYGC-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H23FNO6P.2C16H11FNO6P.C16H10FNO3.C16H20O5P2.C4H8O.HI.3Na.H/c31-25-14-8-7-13-23(25)26-16-28(24-15-29-30(35-20-34-29)17-27(24)32-26)38-39(33,36-18-21-9-3-1-4-10-21)37-19-22-11-5-2-6-12-22;2*17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12;17-11-4-2-1-3-9(11)12-6-14(19)10-5-15-16(21-8-20-15)7-13(10)18-12;1-22(2,17)21-23(18,19-13-15-9-5-3-6-10-15)20-14-16-11-7-4-8-12-16;1-2-4-5-3-1;;;;;/h1-17H,18-20H2;2*1-7H,8H2,(H2,19,20,21);1-7H,8H2,(H,18,19);3-12H,13-14H2,1-2H3;1-4H2;1H;;;;/q;;;;;;;3*+1;-1/p-3.
What are the key properties of trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide?
trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide has a molecular weight of 2174.47 g/mol, XLogP of 9.98, 24 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide is sourced from PubChem (CID 159008876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).