CID 139150104

C37H18Cl12O6P2 — CID 139150104

IUPAC—
SMILESC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Clc1c(Cl)c(Cl)c2c(c1Cl)O[P-]13(O2)(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3
InChIInChI=1S/C19H18P.C18Cl12O6P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;19-1-2(20)8(26)14-13(7(1)25)31-37(32-14,33-15-9(27)3(21)4(22)10(28)16(15)34-37)35-17-11(29)5(23)6(24)12(30)18(17)36-37/h2-16H,1H3;/q+1;-1
InChIKeyBOZPJQDUTBMIIC-UHFFFAOYSA-N
MW1045.93 g/mol
LogP16.43
Rot. Bonds3

About CID 139150104

CID 139150104 (PubChem CID 139150104) has the molecular formula C37H18Cl12O6P2 and a molecular weight of 1045.93 g/mol.

Molecular Properties

Compound NameCID 139150104
PubChem CID139150104
Molecular FormulaC37H18Cl12O6P2
Molecular Weight1045.93 g/mol
Exact Mass1039.68
IUPAC Name—
SMILESC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Clc1c(Cl)c(Cl)c2c(c1Cl)O[P-]13(O2)(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3
InChIInChI=1S/C19H18P.C18Cl12O6P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;19-1-2(20)8(26)14-13(7(1)25)31-37(32-14,33-15-9(27)3(21)4(22)10(28)16(15)34-37)35-17-11(29)5(23)6(24)12(30)18(17)36-37/h2-16H,1H3;/q+1;-1
InChIKeyBOZPJQDUTBMIIC-UHFFFAOYSA-N
XLogP16.43
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.93
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 139150104 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

manganese(2+);methyl(triphenyl)phosphanium;dibromide
CID 175373163
methyl(triphenyl)phosphanium;tetrafluoroalumanuide
CID 21264908
bis(methyl(triphenyl)phosphanium) ditriiodide
CID 139175136
methyl(triphenyl)phosphanium hexafluorophosphate
CID 19831321
chloro(diphenyl)stibane;methyl(triphenyl)phosphanium
CID 157067875
methyl-diphenyl-pyridin-4-ylphosphanium
CID 4829632
methyl(triphenyl)phosphanium;styrene
CID 174886967
CID 134976749
CID 134976749
9H-fluorene;methyl(triphenyl)phosphanium;iodide
CID 174597784
methyl-diphenyl-(2-trimethylsilylphenyl)phosphanium
CID 86241586
methyl carbonobromidate;methyl(triphenyl)phosphanium
CID 146562792
dimethyl(diphenyl)phosphanium perchlorate
CID 71333893

Frequently Asked Questions

What is the IUPAC name of CID 139150104?
The IUPAC name of CID 139150104 (CID 139150104) is not available.
What is the SMILES notation for CID 139150104?
The canonical SMILES for CID 139150104 is C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Clc1c(Cl)c(Cl)c2c(c1Cl)O[P-]13(O2)(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3.
What is the InChIKey of CID 139150104?
The InChIKey is BOZPJQDUTBMIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18P.C18Cl12O6P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;19-1-2(20)8(26)14-13(7(1)25)31-37(32-14,33-15-9(27)3(21)4(22)10(28)16(15)34-37)35-17-11(29)5(23)6(24)12(30)18(17)36-37/h2-16H,1H3;/q+1;-1.
What are the key properties of CID 139150104?
CID 139150104 has a molecular weight of 1045.93 g/mol, XLogP of 16.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139150104 is sourced from PubChem (CID 139150104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).