3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene

C105H132N8S3 — CID 160609555

IUPAC3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene
SMILESCC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cccc2c1Sc1ccccc1S2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccnc1.CC(C)(C)c1cnc(N)nc1.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1csc2ccccc12.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H16S2.C14H16.2C13H15N.C12H14S.C11H16.C9H14N2.C9H13N.C8H13N3/c1-16(2,3)11-7-6-10-14-15(11)18-13-9-5-4-8-12(13)17-14;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-9-5-7-10(8-6-9)11(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)6-4-10-7(9)11-5-6/h4-10H,1-3H3;4-10H,1-3H3;2*4-9H,1-3H3;4-8H,1-3H3;5-8H,1-4H3;4-6H,1-3H3,(H2,10,11);4-7H,1-3H3;4-5H,1-3H3,(H2,9,10,11)
InChIKeyRFIIRQCWPKOQEW-UHFFFAOYSA-N
MW1602.47 g/mol
LogP29.99
Rot. Bonds

About 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene

3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene (PubChem CID 160609555) has the molecular formula C105H132N8S3 and a molecular weight of 1602.47 g/mol. Its IUPAC name is 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene.

Molecular Properties

Compound Name3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene
PubChem CID160609555
Molecular FormulaC105H132N8S3
Molecular Weight1602.47 g/mol
Exact Mass1600.97
IUPAC Name3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene
SMILESCC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cccc2c1Sc1ccccc1S2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccnc1.CC(C)(C)c1cnc(N)nc1.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1csc2ccccc12.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H16S2.C14H16.2C13H15N.C12H14S.C11H16.C9H14N2.C9H13N.C8H13N3/c1-16(2,3)11-7-6-10-14-15(11)18-13-9-5-4-8-12(13)17-14;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-9-5-7-10(8-6-9)11(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)6-4-10-7(9)11-5-6/h4-10H,1-3H3;4-10H,1-3H3;2*4-9H,1-3H3;4-8H,1-3H3;5-8H,1-4H3;4-6H,1-3H3,(H2,10,11);4-7H,1-3H3;4-5H,1-3H3,(H2,9,10,11)
InChIKeyRFIIRQCWPKOQEW-UHFFFAOYSA-N
XLogP29.99
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.47
LogP ≤ 529.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene with MolForge

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Related Compounds

tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine
CID 158787158
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1-(2-chlorophenyl)-1-quinolin-6-ylethanamine
CID 81215859
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CID 158112502
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CID 159088174
1-methylisoquinoline;4-methylisoquinoline;5-methylisoquinoline;8-methylisoquinoline;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline;8-methylquinoline
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N-(1-benzothiophen-3-ylmethyl)quinolin-3-amine
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5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butylisoquinoline;5-tert-butylisoquinoline;8-tert-butylisoquinoline;1-tert-butylnaphthalene;4-tert-butyl-1,8-naphthyridine;3-tert-butylpyridine;4-tert-butylpyridine;8-tert-butylpyrido[2,3-b]pyrazine;5-tert-butylpyrimidine;4-tert-butylquinoline;5-tert-butylquinoline;6-tert-butylquinoline;5-tert-butylquinoxaline;5-tert-butyl-1,2-thiazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;3-propan-2-yl-1,5-naphthyridine;3-propan-2-yl-1,8-naphthyridine;3-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 161395341

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene?
The IUPAC name of 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene (CID 160609555) is 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene.
What is the SMILES notation for 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene?
The canonical SMILES for 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene is CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cccc2c1Sc1ccccc1S2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccnc1.CC(C)(C)c1cnc(N)nc1.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1csc2ccccc12.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene?
The InChIKey is RFIIRQCWPKOQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S2.C14H16.2C13H15N.C12H14S.C11H16.C9H14N2.C9H13N.C8H13N3/c1-16(2,3)11-7-6-10-14-15(11)18-13-9-5-4-8-12(13)17-14;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-9-5-7-10(8-6-9)11(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)6-4-10-7(9)11-5-6/h4-10H,1-3H3;4-10H,1-3H3;2*4-9H,1-3H3;4-8H,1-3H3;5-8H,1-4H3;4-6H,1-3H3,(H2,10,11);4-7H,1-3H3;4-5H,1-3H3,(H2,9,10,11).
What are the key properties of 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene?
3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene has a molecular weight of 1602.47 g/mol, XLogP of 29.99, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-benzothiophene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;5-tert-butylpyridin-2-amine;3-tert-butylpyridine;5-tert-butylpyrimidin-2-amine;3-tert-butylquinoline;8-tert-butylquinoline;1-tert-butylthianthrene is sourced from PubChem (CID 160609555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).