tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride

C99H85BCl9FN9O8P — CID 159008165

IUPACtris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride
SMILESCB(O)O.COC(=O)c1cccc(Cn2ccc3ccccc32)c1.Cc1ccc2cc(Cl)ccc2n1.Cc1ccc2cc(Cl)ccc2n1.Cc1ccc2cc(Cl)ccc2n1.Clc1ccc2nc(Cl)ccc2c1.O=C(O)c1cccc(Cn2ccc3ccccc32)c1.O=P(Cl)(Cl)Cl.O=c1ccc2cc(Cl)ccc2[nH]1.[2H]CF.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C17H15NO2.C16H13NO2.3C10H8ClN.C9H5Cl2N.C9H6ClNO.2C8H7N.CH5BO2.CH3F.Cl3OP/c1-20-17(19)15-7-4-5-13(11-15)12-18-10-9-14-6-2-3-8-16(14)18;18-16(19)14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)17;3*1-7-2-3-8-6-9(11)4-5-10(8)12-7;10-7-2-3-8-6(5-7)1-4-9(11)12-8;10-7-2-3-8-6(5-7)1-4-9(12)11-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2(3)4;1-2;1-5(2,3)4/h2-11H,12H2,1H3;1-10H,11H2,(H,18,19);3*2-6H,1H3;1-5H;1-5H,(H,11,12);2*1-6,9H;3-4H,1H3;1H3;/i;;;;;;;;;;1D;
InChIKeyJSEINPOYCUUPQM-FCNCMWQDSA-N
MW1909.69 g/mol
LogP29.00
Rot. Bonds6

About tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride

tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride (PubChem CID 159008165) has the molecular formula C99H85BCl9FN9O8P and a molecular weight of 1909.69 g/mol. Its IUPAC name is tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride.

Molecular Properties

Compound Nametris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride
PubChem CID159008165
Molecular FormulaC99H85BCl9FN9O8P
Molecular Weight1909.69 g/mol
Exact Mass1904.36
IUPAC Nametris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride
SMILESCB(O)O.COC(=O)c1cccc(Cn2ccc3ccccc32)c1.Cc1ccc2cc(Cl)ccc2n1.Cc1ccc2cc(Cl)ccc2n1.Cc1ccc2cc(Cl)ccc2n1.Clc1ccc2nc(Cl)ccc2c1.O=C(O)c1cccc(Cn2ccc3ccccc32)c1.O=P(Cl)(Cl)Cl.O=c1ccc2cc(Cl)ccc2[nH]1.[2H]CF.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C17H15NO2.C16H13NO2.3C10H8ClN.C9H5Cl2N.C9H6ClNO.2C8H7N.CH5BO2.CH3F.Cl3OP/c1-20-17(19)15-7-4-5-13(11-15)12-18-10-9-14-6-2-3-8-16(14)18;18-16(19)14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)17;3*1-7-2-3-8-6-9(11)4-5-10(8)12-7;10-7-2-3-8-6(5-7)1-4-9(11)12-8;10-7-2-3-8-6(5-7)1-4-9(12)11-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2(3)4;1-2;1-5(2,3)4/h2-11H,12H2,1H3;1-10H,11H2,(H,18,19);3*2-6H,1H3;1-5H;1-5H,(H,11,12);2*1-6,9H;3-4H,1H3;1H3;/i;;;;;;;;;;1D;
InChIKeyJSEINPOYCUUPQM-FCNCMWQDSA-N
XLogP29.00
TPSA246.99 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001909.69
LogP ≤ 529.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride?
The IUPAC name of tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride (CID 159008165) is tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride.
What is the SMILES notation for tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride?
The canonical SMILES for tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride is CB(O)O.COC(=O)c1cccc(Cn2ccc3ccccc32)c1.Cc1ccc2cc(Cl)ccc2n1.Cc1ccc2cc(Cl)ccc2n1.Cc1ccc2cc(Cl)ccc2n1.Clc1ccc2nc(Cl)ccc2c1.O=C(O)c1cccc(Cn2ccc3ccccc32)c1.O=P(Cl)(Cl)Cl.O=c1ccc2cc(Cl)ccc2[nH]1.[2H]CF.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.
What is the InChIKey of tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride?
The InChIKey is JSEINPOYCUUPQM-FCNCMWQDSA-N. The full InChI is InChI=1S/C17H15NO2.C16H13NO2.3C10H8ClN.C9H5Cl2N.C9H6ClNO.2C8H7N.CH5BO2.CH3F.Cl3OP/c1-20-17(19)15-7-4-5-13(11-15)12-18-10-9-14-6-2-3-8-16(14)18;18-16(19)14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)17;3*1-7-2-3-8-6-9(11)4-5-10(8)12-7;10-7-2-3-8-6(5-7)1-4-9(11)12-8;10-7-2-3-8-6(5-7)1-4-9(12)11-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2(3)4;1-2;1-5(2,3)4/h2-11H,12H2,1H3;1-10H,11H2,(H,18,19);3*2-6H,1H3;1-5H;1-5H,(H,11,12);2*1-6,9H;3-4H,1H3;1H3;/i;;;;;;;;;;1D;.
What are the key properties of tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride?
tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride has a molecular weight of 1909.69 g/mol, XLogP of 29.00, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-chloro-2-methylquinoline);6-chloro-1H-quinolin-2-one;deuterio(fluoro)methane;2,6-dichloroquinoline;bis(1H-indole);3-(indol-1-ylmethyl)benzoic acid;methylboronic acid;methyl 3-(indol-1-ylmethyl)benzoate;phosphoryl trichloride is sourced from PubChem (CID 159008165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).