2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline

C171H195FN8O3S — CID 158320306

About 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline

2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline (PubChem CID 158320306) has the molecular formula C171H195FN8O3S and a molecular weight of 2461.56 g/mol. Its IUPAC name is 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline.

Molecular Properties

• Compound Name: 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline
• PubChem CID: 158320306
• Molecular Formula: C171H195FN8O3S
• Molecular Weight: 2461.56 g/mol
• Exact Mass: 2459.51
• IUPAC Name: 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline
• SMILES: CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(F)c2ccccc12.CC(C)(C)c1ccc2c(OCc3ccccc3)cccc2c1.CC(C)(C)c1ccc2c(Oc3ccccc3)cccc2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1cnn(-c2ccccc2)c1.Cc1noc2cc(C(C)(C)C)ccc12.Cn1ccc2ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C21H22O.C20H20O.C14H15F.C14H16.C13H16N2.C13H17N.4C13H15N.C12H15NO.C12H14S/c1-21(2,3)18-12-13-19-17(14-18)10-7-11-20(19)22-15-16-8-5-4-6-9-16;1-20(2,3)16-12-13-18-15(14-16)8-7-11-19(18)21-17-9-5-4-6-10-17;1-14(2,3)12-8-9-13(15)11-7-5-4-6-10(11)12;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-9-14-15(10-11)12-7-5-4-6-8-12;1-13(2,3)11-6-5-10-7-8-14(4)12(10)9-11;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-8-10-6-5-9(12(2,3)4)7-11(10)14-13-8;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-14H,15H2,1-3H3;4-14H,1-3H3;4-9H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;5-9H,1-4H3;4*4-9H,1-3H3;5-7H,1-4H3;4-8H,1-3H3
• InChIKey: GOTMYDGLBGKVMS-UHFFFAOYSA-N
• XLogP: 48.47
• TPSA: 118.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2461.56
LogP ≤ 5	48.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline?

The IUPAC name of 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline (CID 158320306) is 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline.

What is the SMILES notation for 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline?

The canonical SMILES for 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline is CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(F)c2ccccc12.CC(C)(C)c1ccc2c(OCc3ccccc3)cccc2c1.CC(C)(C)c1ccc2c(Oc3ccccc3)cccc2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1cnn(-c2ccccc2)c1.Cc1noc2cc(C(C)(C)C)ccc12.Cn1ccc2ccc(C(C)(C)C)cc21.

What is the InChIKey of 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline?

The InChIKey is GOTMYDGLBGKVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O.C20H20O.C14H15F.C14H16.C13H16N2.C13H17N.4C13H15N.C12H15NO.C12H14S/c1-21(2,3)18-12-13-19-17(14-18)10-7-11-20(19)22-15-16-8-5-4-6-9-16;1-20(2,3)16-12-13-18-15(14-16)8-7-11-19(18)21-17-9-5-4-6-10-17;1-14(2,3)12-8-9-13(15)11-7-5-4-6-10(11)12;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-9-14-15(10-11)12-7-5-4-6-8-12;1-13(2,3)11-6-5-10-7-8-14(4)12(10)9-11;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-8-10-6-5-9(12(2,3)4)7-11(10)14-13-8;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-14H,15H2,1-3H3;4-14H,1-3H3;4-9H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;5-9H,1-4H3;4*4-9H,1-3H3;5-7H,1-4H3;4-8H,1-3H3.

What are the key properties of 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline?

2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline has a molecular weight of 2461.56 g/mol, XLogP of 48.47, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline is sourced from PubChem (CID 158320306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).