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 — IUPAC name, SMILES, InChIKey & properties

Name: 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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one

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 (PubChem CID 159946673) has the molecular formula C119H165N13O2S and a molecular weight of 1841.78 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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one.

Molecular Properties

Compound Name	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
PubChem CID	159946673
Molecular Formula	C119H165N13O2S
Molecular Weight	1841.78 g/mol
Exact Mass	1840.29
IUPAC Name	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
SMILES	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.O=c1cncc[nH]1
InChI	InChI=1S/C13H15N.C12H15N.2C11H14N2.C10H13N3.C10H15N.2C10H14.C9H14.C8H12S.C7H11NO.C4H4N2O.C4H10/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;21-11(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;21-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6;7-4-3-5-1-2-6-4;1-4(2)3/h4-9H,1-3H3;4-5,7-8H,6H2,1-3H3;24-8H,1-3H3;4-7H,1-3H3;5-7,11H,1H2,2-4H3;24-8H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;1-3H,(H,6,7);4H,1-3H3
InChIKey	OBOQFXVHUUCVLK-UHFFFAOYSA-N
XLogP	31.99
TPSA	173.85 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds
Heavy Atoms	135
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.78
LogP ≤ 5	31.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one with MolForge

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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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one?

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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one (CID 159946673) 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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one.

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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one?

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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one 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.O=c1cncc[nH]1.

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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one?

The InChIKey is OBOQFXVHUUCVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C12H15N.2C11H14N2.C10H13N3.C10H15N.2C10H14.C9H14.C8H12S.C7H11NO.C4H4N2O.C4H10/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)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6;7-4-3-5-1-2-6-4;1-4(2)3/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;4-5H,1-3H3;1-3H,(H,6,7);4H,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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one?

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;4-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;1H-pyrazin-2-one is sourced from PubChem (CID 159946673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).