bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane

C229H330F4N14O16 — CID 158209522

About bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane

bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane (PubChem CID 158209522) has the molecular formula C229H330F4N14O16 and a molecular weight of 3611.23 g/mol. Its IUPAC name is bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane.

Molecular Properties

• Compound Name: bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane
• PubChem CID: 158209522
• Molecular Formula: C229H330F4N14O16
• Molecular Weight: 3611.23 g/mol
• Exact Mass: 3608.54
• IUPAC Name: bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane
• SMILES: C.C.C.C.C.CC.CC(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.CC(C)(C)C1CCOc2ccccc21.CC(C)(C)c1ccc(N2CCC(N3CCNCC3)CC2)cc1.CC(C)(C)c1ccc2[nH]cc(C3=CCNCC3)c2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2occc2c1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC1(C)Oc2ccc(C(C)(C)C)cc2O1.Cc1cc(C(C)(C)C)ccc1C1CCNCC1.Cc1cc2c(cc1C(C)(C)C)OCO2.Cn1nccc1C(C)(C)C
• InChI: InChI=1S/C19H31N3.C17H22N2.C16H24N2O.C16H25N.C13H18O2.C13H18O.2C12H16O2.C12H14O.2C11H12F2O2.C11H14N2.C11H13NO.C11H14O2.2C10H14.C9H13N.C8H14N2.C2H6.5CH4/c1-19(2,3)16-4-6-17(7-5-16)21-12-8-18(9-13-21)22-14-10-20-11-15-22;1-17(2,3)13-4-5-16-14(10-13)15(11-19-16)12-6-8-18-9-7-12;1-13(19)17-9-11-18(12-10-17)15-7-5-14(6-8-15)16(2,3)4;1-12-11-14(16(2,3)4)5-6-15(12)13-7-9-17-10-8-13;1-12(2,3)9-6-7-10-11(8-9)15-13(4,5)14-10;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-8-5-10-11(14-7-13-10)6-9(8)12(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-6-9-10(7)4;1-2;;;;;/h4-7,18,20H,8-15H2,1-3H3;4-6,10-11,18-19H,7-9H2,1-3H3;5-8H,9-12H2,1-4H3;5-6,11,13,17H,7-10H2,1-4H3;6-8H,1-5H3;4-7,11H,8-9H2,1-3H3;5-6H,7H2,1-4H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;4-6H,7H2,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;1-2H3;5*1H4
• InChIKey: GBXBMVICZSXTNF-UHFFFAOYSA-N
• XLogP: 59.29
• TPSA: 300.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 5
• Heavy Atoms: 263
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3611.23
LogP ≤ 5	59.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane?

The IUPAC name of bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane (CID 158209522) is bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane.

What is the SMILES notation for bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane?

The canonical SMILES for bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane is C.C.C.C.C.CC.CC(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.CC(C)(C)C1CCOc2ccccc21.CC(C)(C)c1ccc(N2CCC(N3CCNCC3)CC2)cc1.CC(C)(C)c1ccc2[nH]cc(C3=CCNCC3)c2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2occc2c1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC1(C)Oc2ccc(C(C)(C)C)cc2O1.Cc1cc(C(C)(C)C)ccc1C1CCNCC1.Cc1cc2c(cc1C(C)(C)C)OCO2.Cn1nccc1C(C)(C)C.

What is the InChIKey of bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane?

The InChIKey is GBXBMVICZSXTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3.C17H22N2.C16H24N2O.C16H25N.C13H18O2.C13H18O.2C12H16O2.C12H14O.2C11H12F2O2.C11H14N2.C11H13NO.C11H14O2.2C10H14.C9H13N.C8H14N2.C2H6.5CH4/c1-19(2,3)16-4-6-17(7-5-16)21-12-8-18(9-13-21)22-14-10-20-11-15-22;1-17(2,3)13-4-5-16-14(10-13)15(11-19-16)12-6-8-18-9-7-12;1-13(19)17-9-11-18(12-10-17)15-7-5-14(6-8-15)16(2,3)4;1-12-11-14(16(2,3)4)5-6-15(12)13-7-9-17-10-8-13;1-12(2,3)9-6-7-10-11(8-9)15-13(4,5)14-10;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-8-5-10-11(14-7-13-10)6-9(8)12(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-6-9-10(7)4;1-2;;;;;/h4-7,18,20H,8-15H2,1-3H3;4-6,10-11,18-19H,7-9H2,1-3H3;5-8H,9-12H2,1-4H3;5-6,11,13,17H,7-10H2,1-4H3;6-8H,1-5H3;4-7,11H,8-9H2,1-3H3;5-6H,7H2,1-4H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;4-6H,7H2,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;1-2H3;5*1H4.

What are the key properties of bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane?

bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane has a molecular weight of 3611.23 g/mol, XLogP of 59.29, 5 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,2-dimethyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;5-tert-butyl-6-methyl-1,3-benzodioxole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;5-tert-butyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;ethane;methane is sourced from PubChem (CID 158209522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).