tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene

C120H183N7O2S — CID 159868052

IUPACtert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene
SMILESCC(C)(C)C1=CC=CC1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1
InChIInChI=1S/C10H14.3C9H13N.3C9H14.4C8H13N.2C8H12O.C8H12S/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;3*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-4-5-9-6-7;5*1-8(2,3)7-5-4-6-9-7/h4-8H,1-3H3;3*4-7H,1-3H3;2*4,6-7H,5H2,1-3H3;4-6H,7H2,1-3H3;4,6H,5H2,1-3H3;4-6,9H,1-3H3;5-6H,4H2,1-3H3;4-5H,6H2,1-3H3;3*4-6H,1-3H3
InChIKeyNRZFJSKJGWKIKE-UHFFFAOYSA-N
MW1787.90 g/mol
LogP35.87
Rot. Bonds

About tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene

tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene (PubChem CID 159868052) has the molecular formula C120H183N7O2S and a molecular weight of 1787.90 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene
PubChem CID159868052
Molecular FormulaC120H183N7O2S
Molecular Weight1787.90 g/mol
Exact Mass1786.42
IUPAC Nametert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene
SMILESCC(C)(C)C1=CC=CC1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1
InChIInChI=1S/C10H14.3C9H13N.3C9H14.4C8H13N.2C8H12O.C8H12S/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;3*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-4-5-9-6-7;5*1-8(2,3)7-5-4-6-9-7/h4-8H,1-3H3;3*4-7H,1-3H3;2*4,6-7H,5H2,1-3H3;4-6H,7H2,1-3H3;4,6H,5H2,1-3H3;4-6,9H,1-3H3;5-6H,4H2,1-3H3;4-5H,6H2,1-3H3;3*4-6H,1-3H3
InChIKeyNRZFJSKJGWKIKE-UHFFFAOYSA-N
XLogP35.87
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001787.90
LogP ≤ 535.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-(Furan-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 44423836
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 123204204
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;2-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 123724688
N-[[5-(furan-2-yl)thiophen-2-yl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 129158664
2-[2-(5-methylfuran-3-yl)ethyl]-4-(5-methylthiophen-3-yl)-1H-pyrrole
CID 134244088
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-[(5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl)methyl]-6,7-dihydro-4H-furo[3,2-c]pyridine
CID 139381613
3-(furan-2-yl)-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylpyridine
CID 140976742
2-[3-(furan-2-yl)-1-pyrrolidin-1-yl-2-(1H-pyrrol-2-yl)-3-thiophen-2-ylpiperidin-2-yl]pyridine
CID 140978872
4-[3-(1-adamantyl)-3-(furan-2-yl)-2-pyridin-2-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylpiperidin-1-yl]morpholine
CID 140983712
2-[4-(furan-2-yl)-5-(1H-pyrrol-2-yl)thiophen-3-yl]pyridine
CID 140991023
2-[2-(furan-2-yl)thiophen-3-yl]-1H-pyrrole
CID 140999863

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene?
The IUPAC name of tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene (CID 159868052) is tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene.
What is the SMILES notation for tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene?
The canonical SMILES for tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene is CC(C)(C)C1=CC=CC1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.
What is the InChIKey of tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene?
The InChIKey is NRZFJSKJGWKIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.3C9H13N.3C9H14.4C8H13N.2C8H12O.C8H12S/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;3*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-4-5-9-6-7;5*1-8(2,3)7-5-4-6-9-7/h4-8H,1-3H3;3*4-7H,1-3H3;2*4,6-7H,5H2,1-3H3;4-6H,7H2,1-3H3;4,6H,5H2,1-3H3;4-6,9H,1-3H3;5-6H,4H2,1-3H3;4-5H,6H2,1-3H3;3*4-6H,1-3H3.
What are the key properties of tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene?
tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene has a molecular weight of 1787.90 g/mol, XLogP of 35.87, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene is sourced from PubChem (CID 159868052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).