bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate

C92H123Cl10F6N11O21 — CID 157213791

IUPACbis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate
SMILESCCC(Cl)OC(=O)Cl.CCC(Cl)OC(=O)Cl.CCC(Cl)OC(=O)OC1CCCCC1.CCC(Cl)OC(=O)OC1CCCCC1.CCC=O.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)OC(=O)OC2CCCCC2)n(CC)c1=O.O=C(Cl)OC(Cl)(Cl)Cl.OC1CCCCC1
InChIInChI=1S/C31H37F3N6O5.C22H22F3N5O2.2C10H17ClO3.C6H12O.2C4H6Cl2O2.C3H6O.C2Cl4O2/c1-4-15-39-28(41)25-27(38(6-3)29(39)42)36-26(40(25)24(5-2)45-30(43)44-23-13-8-7-9-14-23)21-17-35-37(19-21)18-20-11-10-12-22(16-20)31(32,33)34;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*1-2-9(11)14-10(12)13-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;2*1-2-3(5)8-4(6)7;1-2-3-4;3-1(7)8-2(4,5)6/h10-12,16-17,19,23-24H,4-9,13-15,18H2,1-3H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*8-9H,2-7H2,1H3;6-7H,1-5H2;2*3H,2H2,1H3;3H,2H2,1H3;
InChIKeyASEKSZIXLRODST-UHFFFAOYSA-N
MW2187.57 g/mol
LogP25.66
Rot. Bonds27

About bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate

bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate (PubChem CID 157213791) has the molecular formula C92H123Cl10F6N11O21 and a molecular weight of 2187.57 g/mol. Its IUPAC name is bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate.

Molecular Properties

Compound Namebis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate
PubChem CID157213791
Molecular FormulaC92H123Cl10F6N11O21
Molecular Weight2187.57 g/mol
Exact Mass2181.57
IUPAC Namebis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate
SMILESCCC(Cl)OC(=O)Cl.CCC(Cl)OC(=O)Cl.CCC(Cl)OC(=O)OC1CCCCC1.CCC(Cl)OC(=O)OC1CCCCC1.CCC=O.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)OC(=O)OC2CCCCC2)n(CC)c1=O.O=C(Cl)OC(Cl)(Cl)Cl.OC1CCCCC1
InChIInChI=1S/C31H37F3N6O5.C22H22F3N5O2.2C10H17ClO3.C6H12O.2C4H6Cl2O2.C3H6O.C2Cl4O2/c1-4-15-39-28(41)25-27(38(6-3)29(39)42)36-26(40(25)24(5-2)45-30(43)44-23-13-8-7-9-14-23)21-17-35-37(19-21)18-20-11-10-12-22(16-20)31(32,33)34;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*1-2-9(11)14-10(12)13-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;2*1-2-3(5)8-4(6)7;1-2-3-4;3-1(7)8-2(4,5)6/h10-12,16-17,19,23-24H,4-9,13-15,18H2,1-3H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*8-9H,2-7H2,1H3;6-7H,1-5H2;2*3H,2H2,1H3;3H,2H2,1H3;
InChIKeyASEKSZIXLRODST-UHFFFAOYSA-N
XLogP25.66
TPSA376.61 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002187.57
LogP ≤ 525.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate?
The IUPAC name of bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate (CID 157213791) is bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate.
What is the SMILES notation for bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate?
The canonical SMILES for bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate is CCC(Cl)OC(=O)Cl.CCC(Cl)OC(=O)Cl.CCC(Cl)OC(=O)OC1CCCCC1.CCC(Cl)OC(=O)OC1CCCCC1.CCC=O.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)OC(=O)OC2CCCCC2)n(CC)c1=O.O=C(Cl)OC(Cl)(Cl)Cl.OC1CCCCC1.
What is the InChIKey of bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate?
The InChIKey is ASEKSZIXLRODST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O5.C22H22F3N5O2.2C10H17ClO3.C6H12O.2C4H6Cl2O2.C3H6O.C2Cl4O2/c1-4-15-39-28(41)25-27(38(6-3)29(39)42)36-26(40(25)24(5-2)45-30(43)44-23-13-8-7-9-14-23)21-17-35-37(19-21)18-20-11-10-12-22(16-20)31(32,33)34;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*1-2-9(11)14-10(12)13-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;2*1-2-3(5)8-4(6)7;1-2-3-4;3-1(7)8-2(4,5)6/h10-12,16-17,19,23-24H,4-9,13-15,18H2,1-3H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*8-9H,2-7H2,1H3;6-7H,1-5H2;2*3H,2H2,1H3;3H,2H2,1H3;.
What are the key properties of bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate?
bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate has a molecular weight of 2187.57 g/mol, XLogP of 25.66, 27 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloropropyl carbonochloridate);bis(1-chloropropyl cyclohexyl carbonate);cyclohexanol;cyclohexyl 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;propanal;trichloromethyl carbonochloridate is sourced from PubChem (CID 157213791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).