1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene

C253H266B2O6P2S4 — CID 162209462

IUPAC1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene
SMILESCB(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.CB(c1ccccc1)c1ccccc1.CP(=O)(c1ccccc1)c1ccccc1.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C)c(P(C)(=O)c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1ccc2sc3ccccc3c2c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1-c1ccccc1.[2H]C1([2H])C(C)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C(C)C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]c1c([2H])c([2H])c(C)c([2H])c1[2H]
InChIInChI=1S/C19H25B.C19H25OP.C15H24.C13H13B.C13H13OP.4C13H10O.4C13H10S.3C13H12.C11H16.C7H14.C7H8.C6H12/c1-12-8-14(3)18(15(4)9-12)20(7)19-16(5)10-13(2)11-17(19)6;1-12-8-14(3)18(15(4)9-12)21(7,20)19-16(5)10-13(2)11-17(19)6;1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-7-10(8-6-9)11(2,3)4;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h8-11H,1-7H3;8-11H,1-7H3;8-10H,1-7H3;2-11H,1H3;2-11H,1H3;8*2-8H,1H3;3*2-10H,1H3;5-8H,1-4H3;7H,2-6H2,1H3;2-6H,1H3;6H,2-5H2,1H3/i;;;;;;;;;;;;;;;;;2D2,3D2,4D2,5D2,6D2;2D,3D,4D,5D,6D;2D2,3D2,4D2,5D2
InChIKeyZSQMNWJMHZKDMC-LJLDEYRTSA-N
MW3637.89 g/mol
LogP71.49
Rot. Bonds11

About 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene

1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene (PubChem CID 162209462) has the molecular formula C253H266B2O6P2S4 and a molecular weight of 3637.89 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene
PubChem CID162209462
Molecular FormulaC253H266B2O6P2S4
Molecular Weight3637.89 g/mol
Exact Mass3635.05
IUPAC Name1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene
SMILESCB(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.CB(c1ccccc1)c1ccccc1.CP(=O)(c1ccccc1)c1ccccc1.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C)c(P(C)(=O)c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1ccc2sc3ccccc3c2c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1-c1ccccc1.[2H]C1([2H])C(C)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C(C)C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]c1c([2H])c([2H])c(C)c([2H])c1[2H]
InChIInChI=1S/C19H25B.C19H25OP.C15H24.C13H13B.C13H13OP.4C13H10O.4C13H10S.3C13H12.C11H16.C7H14.C7H8.C6H12/c1-12-8-14(3)18(15(4)9-12)20(7)19-16(5)10-13(2)11-17(19)6;1-12-8-14(3)18(15(4)9-12)21(7,20)19-16(5)10-13(2)11-17(19)6;1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-7-10(8-6-9)11(2,3)4;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h8-11H,1-7H3;8-11H,1-7H3;8-10H,1-7H3;2-11H,1H3;2-11H,1H3;8*2-8H,1H3;3*2-10H,1H3;5-8H,1-4H3;7H,2-6H2,1H3;2-6H,1H3;6H,2-5H2,1H3/i;;;;;;;;;;;;;;;;;2D2,3D2,4D2,5D2,6D2;2D,3D,4D,5D,6D;2D2,3D2,4D2,5D2
InChIKeyZSQMNWJMHZKDMC-LJLDEYRTSA-N
XLogP71.49
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms267
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003637.89
LogP ≤ 571.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene
CID 159275379
1,8-dimethyldibenzofuran;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;1,8-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;2,7-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene;1-methyl-2-(2-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480425
3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene
CID 158033812
1,3-bis(3-methylphenyl)benzene;1,3-bis(4-methylphenyl)benzene;1,4-bis(4-methylphenyl)benzene;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;3,7-dimethyldibenzofuran;2,6-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene
CID 158098626
bis(1-methyldibenzofuran);bis(2-methyldibenzofuran);3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;toluene
CID 158769902
1-methyldibenzofuran;2-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;bis(4-methyldibenzothiophene);toluene
CID 165090146
3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene
CID 161062609
2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158418392
1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 159683586
1-methyldibenzothiophene;2-(8-methyldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine;2-methyl-8-phenyldibenzofuran;7-methyl-2-phenyldibenzofuran;2-methyl-8-phenyldibenzothiophene;7-methyl-2-phenyldibenzothiophene
CID 158508614
tert-butylbenzene;1-tert-butyldibenzofuran;2-tert-butyldibenzofuran;3-tert-butyldibenzofuran;4-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butyldibenzothiophene;3-tert-butyldibenzothiophene;4-tert-butyldibenzothiophene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene
CID 159707731
1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyl-4-phenylnaphthalene;1-methyl-5-phenylnaphthalene;2-methyl-6-phenylnaphthalene;2-methyl-7-phenylnaphthalene;1,3,5-trimethylbenzene
CID 159402641

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene?
The IUPAC name of 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene (CID 162209462) is 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene?
The canonical SMILES for 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene is CB(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.CB(c1ccccc1)c1ccccc1.CP(=O)(c1ccccc1)c1ccccc1.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C)c(P(C)(=O)c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1ccc2sc3ccccc3c2c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1-c1ccccc1.[2H]C1([2H])C(C)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C(C)C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]c1c([2H])c([2H])c(C)c([2H])c1[2H].
What is the InChIKey of 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene?
The InChIKey is ZSQMNWJMHZKDMC-LJLDEYRTSA-N. The full InChI is InChI=1S/C19H25B.C19H25OP.C15H24.C13H13B.C13H13OP.4C13H10O.4C13H10S.3C13H12.C11H16.C7H14.C7H8.C6H12/c1-12-8-14(3)18(15(4)9-12)20(7)19-16(5)10-13(2)11-17(19)6;1-12-8-14(3)18(15(4)9-12)21(7,20)19-16(5)10-13(2)11-17(19)6;1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-7-10(8-6-9)11(2,3)4;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h8-11H,1-7H3;8-11H,1-7H3;8-10H,1-7H3;2-11H,1H3;2-11H,1H3;8*2-8H,1H3;3*2-10H,1H3;5-8H,1-4H3;7H,2-6H2,1H3;2-6H,1H3;6H,2-5H2,1H3/i;;;;;;;;;;;;;;;;;2D2,3D2,4D2,5D2,6D2;2D,3D,4D,5D,6D;2D2,3D2,4D2,5D2.
What are the key properties of 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene?
1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene has a molecular weight of 3637.89 g/mol, XLogP of 71.49, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene;1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;1,3-ditert-butyl-5-methylbenzene;methyl-bis(2,4,6-trimethylphenyl)borane;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;methyl(diphenyl)borane;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;[methyl(phenyl)phosphoryl]benzene;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene is sourced from PubChem (CID 162209462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).