deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole

C274H344F16N44O24 — CID 165043756

IUPACdeuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole
SMILESCC.CC.CC.CC.CC.CC.CC(C)c1nc2c(F)c(F)c(F)c(F)c2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2cccnc2o1.CC(C)c1nc2ccncc2o1.CC(C)c1nc2cnccc2o1.CC(C)c1nc2cncnc2o1.CC(C)c1nc2ncccc2o1.CC(C)c1nc2nccnc2o1.CC(C)c1nc2ncncc2o1.CF.CF.CF.CF.CF.CF.Cc1c(C)c(C(F)(F)F)c2oc(C(C)C)nc2c1C(F)(F)F.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]c1c([2H])c([2H])c2oc(C(C)C)nc2c1[2H].[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]c1c([N+]#[C-])c(C#N)c2oc(C(C)C)nc2c1C#N
InChIInChI=1S/C14H13F6NO.C14H7N5O.C10H7F4NO.14C10H11NO.4C9H10N2O.3C8H9N3O.6C2H3N.6C2H6.6CH3F.6CH4/c1-5(2)12-21-10-8(13(15,16)17)6(3)7(4)9(11(10)22-12)14(18,19)20;1-7(2)14-19-12-8(5-15)10(17-3)11(18-4)9(6-16)13(12)20-14;1-3(2)10-15-8-6(13)4(11)5(12)7(14)9(8)16-10;14*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)9-11-7-5-10-4-3-8(7)12-9;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-5(2)8-11-7-6(12-8)3-9-4-10-7;1-5(2)7-11-6-3-9-4-10-8(6)12-7;1-5(2)7-11-6-8(12-7)10-4-3-9-6;6*1-3-2;12*1-2;;;;;;/h5H,1-4H3;7H,1-2H3;3H,1-2H3;14*3-7H,1-2H3;4*3-6H,1-2H3;3*3-5H,1-2H3;6*1H3;6*1-2H3;6*1H3;6*1H4/i;;;3D,4D,5D,6D;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*1D
InChIKeyOOCMNRKSVORKAF-CJSPROKTSA-N
MW4952.08 g/mol
LogP85.54
Rot. Bonds24

About deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole

deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole (PubChem CID 165043756) has the molecular formula C274H344F16N44O24 and a molecular weight of 4952.08 g/mol. Its IUPAC name is deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Namedeuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole
PubChem CID165043756
Molecular FormulaC274H344F16N44O24
Molecular Weight4952.08 g/mol
Exact Mass4948.74
IUPAC Namedeuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole
SMILESCC.CC.CC.CC.CC.CC.CC(C)c1nc2c(F)c(F)c(F)c(F)c2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2cccnc2o1.CC(C)c1nc2ccncc2o1.CC(C)c1nc2cnccc2o1.CC(C)c1nc2cncnc2o1.CC(C)c1nc2ncccc2o1.CC(C)c1nc2nccnc2o1.CC(C)c1nc2ncncc2o1.CF.CF.CF.CF.CF.CF.Cc1c(C)c(C(F)(F)F)c2oc(C(C)C)nc2c1C(F)(F)F.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]c1c([2H])c([2H])c2oc(C(C)C)nc2c1[2H].[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]c1c([N+]#[C-])c(C#N)c2oc(C(C)C)nc2c1C#N
InChIInChI=1S/C14H13F6NO.C14H7N5O.C10H7F4NO.14C10H11NO.4C9H10N2O.3C8H9N3O.6C2H3N.6C2H6.6CH3F.6CH4/c1-5(2)12-21-10-8(13(15,16)17)6(3)7(4)9(11(10)22-12)14(18,19)20;1-7(2)14-19-12-8(5-15)10(17-3)11(18-4)9(6-16)13(12)20-14;1-3(2)10-15-8-6(13)4(11)5(12)7(14)9(8)16-10;14*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)9-11-7-5-10-4-3-8(7)12-9;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-5(2)8-11-7-6(12-8)3-9-4-10-7;1-5(2)7-11-6-3-9-4-10-8(6)12-7;1-5(2)7-11-6-8(12-7)10-4-3-9-6;6*1-3-2;12*1-2;;;;;;/h5H,1-4H3;7H,1-2H3;3H,1-2H3;14*3-7H,1-2H3;4*3-6H,1-2H3;3*3-5H,1-2H3;6*1H3;6*1-2H3;6*1H3;6*1H4/i;;;3D,4D,5D,6D;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*1D
InChIKeyOOCMNRKSVORKAF-CJSPROKTSA-N
XLogP85.54
TPSA836.08 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds24
Heavy Atoms358
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004952.08
LogP ≤ 585.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Analyze deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-(5-Cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 157166470
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-methylphenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;9-[4-(2,6-difluorophenyl)-2-methyl-3-(3-methylcarbazol-9-yl)phenyl]-2-methylcarbazole;9-[4-(3,5-difluorophenyl)-3-(2-pyrazin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157608574
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157838223
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;9-[2-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-(trifluoromethyl)phenyl]phenyl]-2,7-di(pyrimidin-2-yl)carbazole;9-[4-isocyano-2-(2-pyrimidin-2-ylcarbazol-9-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]-2-pyrimidin-2-ylcarbazole
CID 157879294
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 158351719
CID 159220630
CID 159220630
CID 159377111
CID 159377111
CID 159766564
CID 159766564
3-[4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole
CID 159788476
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-cyano-5-methylphenyl)benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-cyano-5-methylphenyl)benzonitrile;9-[4-isocyano-5-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 160010463
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-2,7-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole;3-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 160542497
CID 160712160
CID 160712160

Frequently Asked Questions

What is the IUPAC name of deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole (CID 165043756) is deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole is CC.CC.CC.CC.CC.CC.CC(C)c1nc2c(F)c(F)c(F)c(F)c2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2cccnc2o1.CC(C)c1nc2ccncc2o1.CC(C)c1nc2cnccc2o1.CC(C)c1nc2cncnc2o1.CC(C)c1nc2ncccc2o1.CC(C)c1nc2nccnc2o1.CC(C)c1nc2ncncc2o1.CF.CF.CF.CF.CF.CF.Cc1c(C)c(C(F)(F)F)c2oc(C(C)C)nc2c1C(F)(F)F.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]c1c([2H])c([2H])c2oc(C(C)C)nc2c1[2H].[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]c1c([N+]#[C-])c(C#N)c2oc(C(C)C)nc2c1C#N.
What is the InChIKey of deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole?
The InChIKey is OOCMNRKSVORKAF-CJSPROKTSA-N. The full InChI is InChI=1S/C14H13F6NO.C14H7N5O.C10H7F4NO.14C10H11NO.4C9H10N2O.3C8H9N3O.6C2H3N.6C2H6.6CH3F.6CH4/c1-5(2)12-21-10-8(13(15,16)17)6(3)7(4)9(11(10)22-12)14(18,19)20;1-7(2)14-19-12-8(5-15)10(17-3)11(18-4)9(6-16)13(12)20-14;1-3(2)10-15-8-6(13)4(11)5(12)7(14)9(8)16-10;14*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)9-11-7-5-10-4-3-8(7)12-9;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-5(2)8-11-7-6(12-8)3-9-4-10-7;1-5(2)7-11-6-3-9-4-10-8(6)12-7;1-5(2)7-11-6-8(12-7)10-4-3-9-6;6*1-3-2;12*1-2;;;;;;/h5H,1-4H3;7H,1-2H3;3H,1-2H3;14*3-7H,1-2H3;4*3-6H,1-2H3;3*3-5H,1-2H3;6*1H3;6*1-2H3;6*1H3;6*1H4/i;;;3D,4D,5D,6D;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*1D.
What are the key properties of deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole?
deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole has a molecular weight of 4952.08 g/mol, XLogP of 85.54, 24 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzoxazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzoxazole;ethane;fluoromethane;isocyanomethane;tridecakis(2-propan-2-yl-1,3-benzoxazole);2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 165043756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).