acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane

C294H465BrF4N4O4S — CID 157481177

IUPACacetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane
SMILESC.C.C=CC.CBr.CC.CC.CC#N.CC(C)(C)/C=C/CCc1ccccc1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C#Cc1ccccc1.CC(C)(C)CCc1ccccc1.CC(C)(C)CCc1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)=O.CC(F)(F)F.CCC.CCC.CCC.CCC.CCC(C)=O.CF.COC.Cc1ccccc1.Cn1ccc2ccccc21.c1cc[nH]c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C14H20.2C12H18.C12H14.15C10H14.C9H9N.C7H8.C5H5N.5C5H12.C4H5N.C4H4O.C4H8O.C4H4S.C3H6O.4C3H8.C3H6.C2H3F3.C2H3N.C2H6O.2C2H6.CH3Br.CH3F.2CH4/c1-14(2,3)12-8-7-11-13-9-5-4-6-10-13;3*1-12(2,3)10-9-11-7-5-4-6-8-11;15*1-10(2,3)9-7-5-4-6-8-9;1-10-7-6-8-4-2-3-5-9(8)10;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;5*1-5(2,3)4;2*1-2-4-5-3-1;1-3-4(2)5;1-2-4-5-3-1;1-3(2)4;5*1-3-2;1-2(3,4)5;1-2-3;1-3-2;4*1-2;;/h4-6,8-10,12H,7,11H2,1-3H3;2*4-8H,9-10H2,1-3H3;4-8H,1-3H3;15*4-8H,1-3H3;2-7H,1H3;2-6H,1H3;1-5H;5*1-4H3;1-5H;1-4H;3H2,1-2H3;1-4H;1-2H3;4*3H2,1-2H3;3H,1H2,2H3;1H3;1H3;1-2H3;2*1-2H3;2*1H3;2*1H4/b12-8+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyBWEFBVDYNBUMAS-HLHGAMPQSA-N
MW4307.94 g/mol
LogP94.68
Rot. Bonds8

About acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane

acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane (PubChem CID 157481177) has the molecular formula C294H465BrF4N4O4S and a molecular weight of 4307.94 g/mol. Its IUPAC name is acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameacetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane
PubChem CID157481177
Molecular FormulaC294H465BrF4N4O4S
Molecular Weight4307.94 g/mol
Exact Mass4303.51
IUPAC Nameacetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane
SMILESC.C.C=CC.CBr.CC.CC.CC#N.CC(C)(C)/C=C/CCc1ccccc1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C#Cc1ccccc1.CC(C)(C)CCc1ccccc1.CC(C)(C)CCc1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)=O.CC(F)(F)F.CCC.CCC.CCC.CCC.CCC(C)=O.CF.COC.Cc1ccccc1.Cn1ccc2ccccc21.c1cc[nH]c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C14H20.2C12H18.C12H14.15C10H14.C9H9N.C7H8.C5H5N.5C5H12.C4H5N.C4H4O.C4H8O.C4H4S.C3H6O.4C3H8.C3H6.C2H3F3.C2H3N.C2H6O.2C2H6.CH3Br.CH3F.2CH4/c1-14(2,3)12-8-7-11-13-9-5-4-6-10-13;3*1-12(2,3)10-9-11-7-5-4-6-8-11;15*1-10(2,3)9-7-5-4-6-8-9;1-10-7-6-8-4-2-3-5-9(8)10;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;5*1-5(2,3)4;2*1-2-4-5-3-1;1-3-4(2)5;1-2-4-5-3-1;1-3(2)4;5*1-3-2;1-2(3,4)5;1-2-3;1-3-2;4*1-2;;/h4-6,8-10,12H,7,11H2,1-3H3;2*4-8H,9-10H2,1-3H3;4-8H,1-3H3;15*4-8H,1-3H3;2-7H,1H3;2-6H,1H3;1-5H;5*1-4H3;1-5H;1-4H;3H2,1-2H3;1-4H;1-2H3;4*3H2,1-2H3;3H,1H2,2H3;1H3;1H3;1-2H3;2*1-2H3;2*1H3;2*1H4/b12-8+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyBWEFBVDYNBUMAS-HLHGAMPQSA-N
XLogP94.68
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms308
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004307.94
LogP ≤ 594.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane with MolForge

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Related Compounds

benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-indole;pyridine;1H-pyrrole;thiophene
CID 157845130
2-methylfuran;1-methylindole;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylquinoline;7-methylquinoline;2-methylthiophene
CID 158047245
2,3-Dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole
CID 158083710
pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene
CID 158602789
3-(difluoromethyl)-2-methylthiophene;1,2-dimethylindole;3-ethyl-2-methylthiophene;2-methyl-2,3,3a,7a-tetrahydro-1-benzofuran;2-methyl-1-benzofuran;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-1H-indole;3-methyl-1H-indole;2,3,5-trimethylthiophene
CID 159278395
(E)-2,3-bis(1H-indol-2-ylmethylideneamino)but-2-enedinitrile;(E)-2,3-bis[(5-methylfuran-2-yl)methylideneamino]but-2-enedinitrile;(E)-2,3-bis[[4-(N-phenylanilino)phenyl]methylideneamino]but-2-enedinitrile;(E)-2,3-bis[(4-phenylphenyl)methylideneamino]but-2-enedinitrile;(E)-2,3-bis(pyridin-4-ylmethylideneamino)but-2-enedinitrile;(E)-2,3-bis(thiophen-2-ylmethylideneamino)but-2-enedinitrile
CID 159859950
benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene
CID 160558346
cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene
CID 160790001
1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene
CID 161162913
Bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole)
CID 161335233
benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene
CID 161406174
3-tert-butyl-1H-indole;2,2-dimethylpentane;bis(2-methylfuran);3-methyl-1H-indole;methylsulfanylbenzene;2,2,4-trimethylpentane
CID 161647551

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane?
The IUPAC name of acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane (CID 157481177) is acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane.
What is the SMILES notation for acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane?
The canonical SMILES for acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane is C.C.C=CC.CBr.CC.CC.CC#N.CC(C)(C)/C=C/CCc1ccccc1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C#Cc1ccccc1.CC(C)(C)CCc1ccccc1.CC(C)(C)CCc1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)=O.CC(F)(F)F.CCC.CCC.CCC.CCC.CCC(C)=O.CF.COC.Cc1ccccc1.Cn1ccc2ccccc21.c1cc[nH]c1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane?
The InChIKey is BWEFBVDYNBUMAS-HLHGAMPQSA-N. The full InChI is InChI=1S/C14H20.2C12H18.C12H14.15C10H14.C9H9N.C7H8.C5H5N.5C5H12.C4H5N.C4H4O.C4H8O.C4H4S.C3H6O.4C3H8.C3H6.C2H3F3.C2H3N.C2H6O.2C2H6.CH3Br.CH3F.2CH4/c1-14(2,3)12-8-7-11-13-9-5-4-6-10-13;3*1-12(2,3)10-9-11-7-5-4-6-8-11;15*1-10(2,3)9-7-5-4-6-8-9;1-10-7-6-8-4-2-3-5-9(8)10;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;5*1-5(2,3)4;2*1-2-4-5-3-1;1-3-4(2)5;1-2-4-5-3-1;1-3(2)4;5*1-3-2;1-2(3,4)5;1-2-3;1-3-2;4*1-2;;/h4-6,8-10,12H,7,11H2,1-3H3;2*4-8H,9-10H2,1-3H3;4-8H,1-3H3;15*4-8H,1-3H3;2-7H,1H3;2-6H,1H3;1-5H;5*1-4H3;1-5H;1-4H;3H2,1-2H3;1-4H;1-2H3;4*3H2,1-2H3;3H,1H2,2H3;1H3;1H3;1-2H3;2*1-2H3;2*1H3;2*1H4/b12-8+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane?
acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane has a molecular weight of 4307.94 g/mol, XLogP of 94.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane is sourced from PubChem (CID 157481177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).