bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene

C119H163N13O2S — CID 163655843

IUPACbis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene
SMILESC=C1C=CC(C(C)(C)C)=CN1.CC(C)(C)C1=CC=CC1.CC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2nccn2c1.CC(C)(C)c1ccc2nccn2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cnc2nccn2c1.CC(C)(C)c1cnoc1.CC(C)(C)n1ccncc1=O
InChIInChI=1S/C13H15N.C12H15N.2C11H14N2.C10H13N3.C10H15N.2C10H14.C9H14.C8H12N2O.C8H12S.C7H11NO/c1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;2*1-11(2,3)9-4-5-10-12-6-7-13(10)8-9;1-10(2,3)8-6-12-9-11-4-5-13(9)7-8;1-8-5-6-9(7-11-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-8;1-8(2,3)10-5-4-9-6-7(10)11;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6/h4-9H,1-3H3;4-5,7-8H,6H2,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3;5-7,11H,1H2,2-4H3;2*4-8H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3
InChIKeyIQDDHDIMBLVTEO-UHFFFAOYSA-N
MW1839.77 g/mol
LogP31.56
Rot. Bonds

About bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene

bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene (PubChem CID 163655843) has the molecular formula C119H163N13O2S and a molecular weight of 1839.77 g/mol. Its IUPAC name is bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene.

Molecular Properties

Compound Namebis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene
PubChem CID163655843
Molecular FormulaC119H163N13O2S
Molecular Weight1839.77 g/mol
Exact Mass1838.28
IUPAC Namebis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene
SMILESC=C1C=CC(C(C)(C)C)=CN1.CC(C)(C)C1=CC=CC1.CC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2nccn2c1.CC(C)(C)c1ccc2nccn2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cnc2nccn2c1.CC(C)(C)c1cnoc1.CC(C)(C)n1ccncc1=O
InChIInChI=1S/C13H15N.C12H15N.2C11H14N2.C10H13N3.C10H15N.2C10H14.C9H14.C8H12N2O.C8H12S.C7H11NO/c1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;2*1-11(2,3)9-4-5-10-12-6-7-13(10)8-9;1-10(2,3)8-6-12-9-11-4-5-13(9)7-8;1-8-5-6-9(7-11-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-8;1-8(2,3)10-5-4-9-6-7(10)11;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6/h4-9H,1-3H3;4-5,7-8H,6H2,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3;5-7,11H,1H2,2-4H3;2*4-8H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3
InChIKeyIQDDHDIMBLVTEO-UHFFFAOYSA-N
XLogP31.56
TPSA162.99 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001839.77
LogP ≤ 531.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene with MolForge

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Related Compounds

cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158740691
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;3-tert-butylisoquinoline;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinazoline;2-tert-butylquinoline;6-propan-2-yl-2,3-dihydro-1H-indolizin-5-one;3-propan-2-ylisoquinoline;2-propan-2-yl-4H-isoquinoline-1,3-dione;2-propan-2-ylnaphthalene;2-propan-2-yl-4H-naphthalen-1-one;N-propan-2-yl-2,7-naphthyridin-1-amine;1-propan-2-yl-2,7-naphthyridine;3-propan-2-yl-1H-1,5-naphthyridin-2-one;3-propan-2-yl-1H-1,7-naphthyridin-2-one;4-propan-2-yl-1,2-oxazole;1-propan-2-ylpiperidin-2-one;3-propan-2-yl-1H-pyridin-2-one;8-propan-2-ylquinoline;3-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one;3-propan-2-ylthiophene
CID 159167554
bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one
CID 159946673
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;6-tert-butyl-2,3-dihydro-1H-indolizin-5-one;1-tert-butyl-2,7-naphthyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpiperidin-2-one;2-tert-butylquinazoline;2-tert-butylquinoline;2-tert-butyl-4,5,6,7-tetrahydrocyclopenta[b]pyrazin-3-one;3-tert-butyl-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one;3-tert-butyl-5,6,7,8-tetrahydro-1H-quinoxalin-2-one;3-tert-butylthiophene;N-propan-2-yl-2,7-naphthyridin-1-amine
CID 160192278
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;6-tert-butyl-2,3-dihydro-1H-indolizin-5-one;3-tert-butylisoquinoline;4-tert-butylisoquinoline;5-tert-butylisoquinoline;2-tert-butyl-4H-isoquinoline-1,3-dione;2-tert-butylnaphthalene;1-tert-butyl-2,7-naphthyridine;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;4-tert-butyl-1,2-oxazole;1-tert-butylpiperidin-2-one;2-tert-butylquinazoline;2-tert-butylquinoline;4-tert-butylquinoline;5-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one;3-tert-butylthiophene
CID 161742382
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;6-tert-butyl-2,3-dihydro-1H-indolizin-5-one;3-tert-butylisoquinoline;4-tert-butylisoquinoline;5-tert-butylisoquinoline;2-tert-butylnaphthalene;1-tert-butyl-2,7-naphthyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpiperidin-2-one;2-tert-butylquinazoline;2-tert-butylquinoline;4-tert-butylquinoline;5-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one;3-tert-butylthiophene;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-1,5-naphthyridin-2-one;3-propan-2-yl-1H-1,6-naphthyridin-2-one
CID 163567071
bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1-methylpyrazin-2-one
CID 164052719
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;6-tert-butyl-2,3-dihydro-1H-indolizin-5-one;4-tert-butyl-1,2-oxazole;1-tert-butylpiperidin-2-one;2-tert-butylquinazoline;3-tert-butyl-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one;3-tert-butylthiophene;N-propan-2-yl-2,7-naphthyridin-1-amine;2-propan-2-yl-4,5,6,7-tetrahydrocyclopenta[b]pyrazin-3-one;3-propan-2-yl-5,6,7,8-tetrahydro-1H-quinoxalin-2-one
CID 164974060
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;6-tert-butyl-2,3-dihydro-1H-indolizin-5-one;5-tert-butylisoquinoline;1-tert-butyl-2,7-naphthyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpiperidin-2-one;2-tert-butylquinazoline;2-tert-butylquinoline;5-tert-butylquinoline;8-tert-butylquinoline;2-tert-butyl-4,5,6,7-tetrahydrocyclopenta[b]pyrazin-3-one;3-tert-butyl-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one;3-tert-butyl-5,6,7,8-tetrahydro-1H-quinoxalin-2-one;3-tert-butylthiophene
CID 165016998
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;2-tert-butylquinazoline;6-propan-2-yl-2,3-dihydro-1H-indolizin-5-one;3-propan-2-yl-2H-indazole;3-propan-2-ylisoquinoline;N-propan-2-yl-2,7-naphthyridin-1-amine;1-propan-2-yl-2,7-naphthyridine;4-propan-2-yl-1,2-oxazole;1-propan-2-ylpiperidin-2-one;3-propan-2-yl-1H-pyridin-2-one;8-propan-2-ylquinoline;3-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one;3-propan-2-ylthiophene
CID 165055918

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene?
The IUPAC name of bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene (CID 163655843) is bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene.
What is the SMILES notation for bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene?
The canonical SMILES for bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene is C=C1C=CC(C(C)(C)C)=CN1.CC(C)(C)C1=CC=CC1.CC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2nccn2c1.CC(C)(C)c1ccc2nccn2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cnc2nccn2c1.CC(C)(C)c1cnoc1.CC(C)(C)n1ccncc1=O.
What is the InChIKey of bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene?
The InChIKey is IQDDHDIMBLVTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C12H15N.2C11H14N2.C10H13N3.C10H15N.2C10H14.C9H14.C8H12N2O.C8H12S.C7H11NO/c1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;2*1-11(2,3)9-4-5-10-12-6-7-13(10)8-9;1-10(2,3)8-6-12-9-11-4-5-13(9)7-8;1-8-5-6-9(7-11-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-8;1-8(2,3)10-5-4-9-6-7(10)11;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6/h4-9H,1-3H3;4-5,7-8H,6H2,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3;5-7,11H,1H2,2-4H3;2*4-8H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3.
What are the key properties of bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene?
bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene has a molecular weight of 1839.77 g/mol, XLogP of 31.56, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylbenzene);1-tert-butylcyclopenta-1,3-diene;bis(6-tert-butylimidazo[1,2-a]pyridine);6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butyl-3H-indole;5-tert-butyl-2-methylidene-1H-pyridine;4-tert-butyl-1,2-oxazole;1-tert-butylpyrazin-2-one;4-tert-butylquinoline;2-tert-butylthiophene is sourced from PubChem (CID 163655843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).