6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine

C72H95N9O3 — CID 164973937

IUPAC6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine
SMILESCC(C)(C)c1ccc2cnoc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnccn1.Cc1nc2ccc(C(C)(C)C)cc2o1.Cn1cc2ccc(C(C)(C)C)cc2n1
InChIInChI=1S/C12H16N2.C12H15NO.2C11H13NO.2C9H13N.C8H12N2/c1-12(2,3)10-6-5-9-8-14(4)13-11(9)7-10;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7/h5-8H,1-4H3;5-7H,1-4H3;2*4-7H,1-3H3;2*4-7H,1-3H3;4-6H,1-3H3
InChIKeyDMXDQXRYMSOVSQ-UHFFFAOYSA-N
MW1134.61 g/mol
LogP19.09
Rot. Bonds

About 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine

6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine (PubChem CID 164973937) has the molecular formula C72H95N9O3 and a molecular weight of 1134.61 g/mol. Its IUPAC name is 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine.

Molecular Properties

Compound Name6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine
PubChem CID164973937
Molecular FormulaC72H95N9O3
Molecular Weight1134.61 g/mol
Exact Mass1133.76
IUPAC Name6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine
SMILESCC(C)(C)c1ccc2cnoc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnccn1.Cc1nc2ccc(C(C)(C)C)cc2o1.Cn1cc2ccc(C(C)(C)C)cc2n1
InChIInChI=1S/C12H16N2.C12H15NO.2C11H13NO.2C9H13N.C8H12N2/c1-12(2,3)10-6-5-9-8-14(4)13-11(9)7-10;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7/h5-8H,1-4H3;5-7H,1-4H3;2*4-7H,1-3H3;2*4-7H,1-3H3;4-6H,1-3H3
InChIKeyDMXDQXRYMSOVSQ-UHFFFAOYSA-N
XLogP19.09
TPSA147.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.61
LogP ≤ 519.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine with MolForge

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Related Compounds

(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 157202848
3-[4-(1-benzofuran-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 158853935
(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 161000186
4-(4-tert-butylphenyl)-2,2-dimethylmorpholine;1-(4-tert-butylphenyl)-4-fluoropyrazole;(2S)-4-(4-tert-butylphenyl)-2-methylmorpholine;2-methyl-5-propan-2-yl-1,3-benzoxazole;(2R)-2-methyl-4-(4-propan-2-ylphenyl)morpholine;5-propan-2-yl-1-(2,2,2-trifluoroethyl)benzotriazole;(2S)-1,1,1-trifluoro-3-(5-propan-2-ylindazol-2-yl)propan-2-ol
CID 164947754
3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-[3-[5-(ethenylamino)pyrazin-2-yl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;6-[3-[(E)-2-(5-ethenyl-2-methylphenyl)ethenyl]-2-methylphenyl]-2-methyl-1,3-benzoxazole;methane;4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde
CID 167630019
3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-[3-[5-(ethenylamino)pyrazin-2-yl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;6-[3-[(E)-2-(5-ethenyl-2-methylphenyl)ethenyl]-2-methylphenyl]-2-methyl-1,3-benzoxazole;4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde
CID 167693179
2-Ethyl-2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
CID 168009936
4,12-Bis(5-phenylpyridazino[4,5-b]indol-7-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 118517108
4-(9-Phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,5-b]indol-7-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 118517115
4-(9-Phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 118517122
4,12-Bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 118517124
2-(1H-indazol-3-yl)-5-isoquinolin-1-yl-2-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-7-pyridin-2-yl-6-quinolin-2-yl-3H-1,3-benzoxazole
CID 141156737

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine?
The IUPAC name of 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine (CID 164973937) is 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine.
What is the SMILES notation for 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine?
The canonical SMILES for 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine is CC(C)(C)c1ccc2cnoc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnccn1.Cc1nc2ccc(C(C)(C)C)cc2o1.Cn1cc2ccc(C(C)(C)C)cc2n1.
What is the InChIKey of 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine?
The InChIKey is DMXDQXRYMSOVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C12H15NO.2C11H13NO.2C9H13N.C8H12N2/c1-12(2,3)10-6-5-9-8-14(4)13-11(9)7-10;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7/h5-8H,1-4H3;5-7H,1-4H3;2*4-7H,1-3H3;2*4-7H,1-3H3;4-6H,1-3H3.
What are the key properties of 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine?
6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine has a molecular weight of 1134.61 g/mol, XLogP of 19.09, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine is sourced from PubChem (CID 164973937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).