1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane

C41H78N2OS — CID 159008641

IUPAC1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane
SMILESC.CC.CC.CC.CC.CC(C)(C)C1=CC=CC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1
InChIInChI=1S/C9H14.C8H12O.C8H12S.C7H12N2.4C2H6.CH4/c1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-8-9-6;4*1-2;/h4-6H,7H2,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3,(H,8,9);4*1-2H3;1H4
InChIKeyJSFSIIURLUSZKD-UHFFFAOYSA-N
MW647.16 g/mol
LogP14.99
Rot. Bonds

About 1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane

1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane (PubChem CID 159008641) has the molecular formula C41H78N2OS and a molecular weight of 647.16 g/mol. Its IUPAC name is 1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane.

Molecular Properties

Compound Name1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane
PubChem CID159008641
Molecular FormulaC41H78N2OS
Molecular Weight647.16 g/mol
Exact Mass646.58
IUPAC Name1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane
SMILESC.CC.CC.CC.CC.CC(C)(C)C1=CC=CC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1
InChIInChI=1S/C9H14.C8H12O.C8H12S.C7H12N2.4C2H6.CH4/c1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-8-9-6;4*1-2;/h4-6H,7H2,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3,(H,8,9);4*1-2H3;1H4
InChIKeyJSFSIIURLUSZKD-UHFFFAOYSA-N
XLogP14.99
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.16
LogP ≤ 514.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 21184535
3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene
CID 158631616
cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 160707391
1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;ethane;methane
CID 160775464
5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole
CID 160981940
1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane
CID 161761974

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane?
The IUPAC name of 1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane (CID 159008641) is 1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane.
What is the SMILES notation for 1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane?
The canonical SMILES for 1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane is C.CC.CC.CC.CC.CC(C)(C)C1=CC=CC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.
What is the InChIKey of 1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane?
The InChIKey is JSFSIIURLUSZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.C8H12O.C8H12S.C7H12N2.4C2H6.CH4/c1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-8-9-6;4*1-2;/h4-6H,7H2,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3,(H,8,9);4*1-2H3;1H4.
What are the key properties of 1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane?
1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane has a molecular weight of 647.16 g/mol, XLogP of 14.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane is sourced from PubChem (CID 159008641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).