tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene

C61H90N2OS — CID 159275561

IUPACtert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=CCC=C1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)C1=CCC=C1
InChIInChI=1S/C10H14.2C9H13N.C9H14.C8H12O.C8H12S.C8H12/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-4-6-9-7;1-7(2)8-5-3-4-6-8/h4-8H,1-3H3;2*4-7H,1-3H3;4,6-7H,5H2,1-3H3;2*4-6H,1-3H3;3,5-7H,4H2,1-2H3
InChIKeyKYGKGXTWZUBCQA-UHFFFAOYSA-N
MW899.47 g/mol
LogP18.81
Rot. Bonds1

About tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene

tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene (PubChem CID 159275561) has the molecular formula C61H90N2OS and a molecular weight of 899.47 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene.

Molecular Properties

Compound Nametert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene
PubChem CID159275561
Molecular FormulaC61H90N2OS
Molecular Weight899.47 g/mol
Exact Mass898.68
IUPAC Nametert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=CCC=C1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)C1=CCC=C1
InChIInChI=1S/C10H14.2C9H13N.C9H14.C8H12O.C8H12S.C8H12/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-4-6-9-7;1-7(2)8-5-3-4-6-8/h4-8H,1-3H3;2*4-7H,1-3H3;4,6-7H,5H2,1-3H3;2*4-6H,1-3H3;3,5-7H,4H2,1-2H3
InChIKeyKYGKGXTWZUBCQA-UHFFFAOYSA-N
XLogP18.81
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.47
LogP ≤ 518.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene?
The IUPAC name of tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene (CID 159275561) is tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene.
What is the SMILES notation for tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene?
The canonical SMILES for tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene is CC(C)(C)C1=CCC=C1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)C1=CCC=C1.
What is the InChIKey of tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene?
The InChIKey is KYGKGXTWZUBCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.2C9H13N.C9H14.C8H12O.C8H12S.C8H12/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-4-6-9-7;1-7(2)8-5-3-4-6-8/h4-8H,1-3H3;2*4-7H,1-3H3;4,6-7H,5H2,1-3H3;2*4-6H,1-3H3;3,5-7H,4H2,1-2H3.
What are the key properties of tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene?
tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene has a molecular weight of 899.47 g/mol, XLogP of 18.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene is sourced from PubChem (CID 159275561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).