1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene

C189H316F9N15O10 — CID 159674860

IUPAC1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene
SMILESC1CCC2(C1)CC2.C1CCNC1.C1CCNC1.C1CCNC1.CC.CC.CC.CC(C)(C)C.CC(C)(C)CF.CC(C)(C)O.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC1CC1.CC1CC1.CCN(CCc1ccccc1)C(C)=O.CF.CF.COC(F)(F)F.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.FC(F)(F)c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ncon1.c1ncon1.c1ncon1.c1ncon1
InChIInChI=1S/C12H17NO.C12H10.3C8H7NO.C7H5F3.C7H12.5C7H8.C5H11F.C5H12.3C4H9N.C4H10O.2C4H8.10C4H10.C2H3F3O.4C2H2N2O.3C2H6.2CH3F/c1-3-13(11(2)14)10-9-12-7-5-4-6-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;3*1-6-9-7-4-2-3-5-8(7)10-6;8-7(9,10)6-4-2-1-3-5-6;1-2-4-7(3-1)5-6-7;5*1-7-5-3-2-4-6-7;1-5(2,3)4-6;1-5(2,3)4;3*1-2-4-5-3-1;1-4(2,3)5;2*1-4-2-3-4;10*1-4(2)3;1-6-2(3,4)5;4*1-3-2-5-4-1;5*1-2/h4-8H,3,9-10H2,1-2H3;1-10H;3*2-5H,1H3;1-5H;1-6H2;5*2-6H,1H3;4H2,1-3H3;1-4H3;3*5H,1-4H2;5H,1-3H3;2*4H,2-3H2,1H3;10*4H,1-3H3;1H3;4*1-2H;3*1-2H3;2*1H3
InChIKeyMULVWPHIPUNQCD-UHFFFAOYSA-N
MW3129.68 g/mol
LogP57.96
Rot. Bonds5

About 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene

1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene (PubChem CID 159674860) has the molecular formula C189H316F9N15O10 and a molecular weight of 3129.68 g/mol. Its IUPAC name is 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene.

Molecular Properties

Compound Name1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene
PubChem CID159674860
Molecular FormulaC189H316F9N15O10
Molecular Weight3129.68 g/mol
Exact Mass3127.45
IUPAC Name1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene
SMILESC1CCC2(C1)CC2.C1CCNC1.C1CCNC1.C1CCNC1.CC.CC.CC.CC(C)(C)C.CC(C)(C)CF.CC(C)(C)O.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC1CC1.CC1CC1.CCN(CCc1ccccc1)C(C)=O.CF.CF.COC(F)(F)F.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.FC(F)(F)c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ncon1.c1ncon1.c1ncon1.c1ncon1
InChIInChI=1S/C12H17NO.C12H10.3C8H7NO.C7H5F3.C7H12.5C7H8.C5H11F.C5H12.3C4H9N.C4H10O.2C4H8.10C4H10.C2H3F3O.4C2H2N2O.3C2H6.2CH3F/c1-3-13(11(2)14)10-9-12-7-5-4-6-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;3*1-6-9-7-4-2-3-5-8(7)10-6;8-7(9,10)6-4-2-1-3-5-6;1-2-4-7(3-1)5-6-7;5*1-7-5-3-2-4-6-7;1-5(2,3)4-6;1-5(2,3)4;3*1-2-4-5-3-1;1-4(2,3)5;2*1-4-2-3-4;10*1-4(2)3;1-6-2(3,4)5;4*1-3-2-5-4-1;5*1-2/h4-8H,3,9-10H2,1-2H3;1-10H;3*2-5H,1H3;1-5H;1-6H2;5*2-6H,1H3;4H2,1-3H3;1-4H3;3*5H,1-4H2;5H,1-3H3;2*4H,2-3H2,1H3;10*4H,1-3H3;1H3;4*1-2H;3*1-2H3;2*1H3
InChIKeyMULVWPHIPUNQCD-UHFFFAOYSA-N
XLogP57.96
TPSA319.63 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds5
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003129.68
LogP ≤ 557.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene?
The IUPAC name of 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene (CID 159674860) is 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene.
What is the SMILES notation for 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene?
The canonical SMILES for 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene is C1CCC2(C1)CC2.C1CCNC1.C1CCNC1.C1CCNC1.CC.CC.CC.CC(C)(C)C.CC(C)(C)CF.CC(C)(C)O.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC1CC1.CC1CC1.CCN(CCc1ccccc1)C(C)=O.CF.CF.COC(F)(F)F.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.FC(F)(F)c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ncon1.c1ncon1.c1ncon1.c1ncon1.
What is the InChIKey of 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene?
The InChIKey is MULVWPHIPUNQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C12H10.3C8H7NO.C7H5F3.C7H12.5C7H8.C5H11F.C5H12.3C4H9N.C4H10O.2C4H8.10C4H10.C2H3F3O.4C2H2N2O.3C2H6.2CH3F/c1-3-13(11(2)14)10-9-12-7-5-4-6-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;3*1-6-9-7-4-2-3-5-8(7)10-6;8-7(9,10)6-4-2-1-3-5-6;1-2-4-7(3-1)5-6-7;5*1-7-5-3-2-4-6-7;1-5(2,3)4-6;1-5(2,3)4;3*1-2-4-5-3-1;1-4(2,3)5;2*1-4-2-3-4;10*1-4(2)3;1-6-2(3,4)5;4*1-3-2-5-4-1;5*1-2/h4-8H,3,9-10H2,1-2H3;1-10H;3*2-5H,1H3;1-5H;1-6H2;5*2-6H,1H3;4H2,1-3H3;1-4H3;3*5H,1-4H2;5H,1-3H3;2*4H,2-3H2,1H3;10*4H,1-3H3;1H3;4*1-2H;3*1-2H3;2*1H3.
What are the key properties of 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene?
1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene has a molecular weight of 3129.68 g/mol, XLogP of 57.96, 5 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;2,2-dimethylpropane;ethane;N-ethyl-N-(2-phenylethyl)acetamide;1-fluoro-2,2-dimethylpropane;fluoromethane;tris(2-methyl-1,3-benzoxazole);methylcyclopropane;decakis(2-methylpropane);2-methylpropan-2-ol;tetrakis(1,2,4-oxadiazole);tris(pyrrolidine);spiro[2.4]heptane;toluene;trifluoro(methoxy)methane;trifluoromethylbenzene is sourced from PubChem (CID 159674860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).