1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene

C79H133NO2S — CID 157263325

IUPAC1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(CCO)=CC1.CC(C)(C)C1=C(C(C)(C)C)CC=C1.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.CC1=CCC(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C15H26O.C14H24.C13H21N.C13H22.C12H20O.C12H20S/c1-14(2,3)12-8-7-11(9-10-16)13(12)15(4,5)6;1-10-8-9-11(13(2,3)4)12(10)14(5,6)7;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-12(2,3)10-8-7-9-11(10)13(4,5)6;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h7,16H,8-10H2,1-6H3;8H,9H2,1-7H3;7-9H,1-6H3;7-8H,9H2,1-6H3;2*7-8H,1-6H3
InChIKeyAXSHSKZNKWOPCH-UHFFFAOYSA-N
MW1161.00 g/mol
LogP25.04
Rot. Bonds2

About 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene

1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene (PubChem CID 157263325) has the molecular formula C79H133NO2S and a molecular weight of 1161.00 g/mol. Its IUPAC name is 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene.

Molecular Properties

Compound Name1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene
PubChem CID157263325
Molecular FormulaC79H133NO2S
Molecular Weight1161.00 g/mol
Exact Mass1160.01
IUPAC Name1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(CCO)=CC1.CC(C)(C)C1=C(C(C)(C)C)CC=C1.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.CC1=CCC(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C15H26O.C14H24.C13H21N.C13H22.C12H20O.C12H20S/c1-14(2,3)12-8-7-11(9-10-16)13(12)15(4,5)6;1-10-8-9-11(13(2,3)4)12(10)14(5,6)7;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-12(2,3)10-8-7-9-11(10)13(4,5)6;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h7,16H,8-10H2,1-6H3;8H,9H2,1-7H3;7-9H,1-6H3;7-8H,9H2,1-6H3;2*7-8H,1-6H3
InChIKeyAXSHSKZNKWOPCH-UHFFFAOYSA-N
XLogP25.04
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.00
LogP ≤ 525.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene with MolForge

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Launch Full Analysis

Related Compounds

4-Furan-2-yl-2-((E)-2-furan-2-yl-vinyl)-6-thiophen-2-yl-pyridine
CID 10064551
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-2-ylpyridine
CID 44423810
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423829
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
4-[2-(4-Fluorophenyl)-5-(furan-2-yl)thiophen-3-yl]pyridine
CID 118903766
4-Furan-2-yl-2-thiophen-2-yl-pyridine
CID 44276312
4-(2-Fluoropyridin-3-yl)-5-[(2-methylfuran-3-yl)thio]thiophene-2-carbaldehyde
CID 86631604
4-[2-(4-Fluorophenyl)-5-(furan-2-ylmethyl)thiophen-3-yl]pyridine
CID 118903778
1-[5-(4-Fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol
CID 118911860
[5-[4-(Furan-2-yl)-3-pyridinyl]thiophen-2-yl]methanamine
CID 145946571
bis(1,2-dimethylcyclopenta-1,3-diene);2,3-dimethylpyridine;2,3-dimethylthiophene;2,3-dimethyl-5-(trifluoromethyl)furan;1,2,4-trimethylcyclopenta-1,3-diene;bis(2,4,5-trimethyl-3H-pyrrole);1,2-xylene
CID 157623286

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene?
The IUPAC name of 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene (CID 157263325) is 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene.
What is the SMILES notation for 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene?
The canonical SMILES for 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene is CC(C)(C)C1=C(C(C)(C)C)C(CCO)=CC1.CC(C)(C)C1=C(C(C)(C)C)CC=C1.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.CC1=CCC(C(C)(C)C)=C1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene?
The InChIKey is AXSHSKZNKWOPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O.C14H24.C13H21N.C13H22.C12H20O.C12H20S/c1-14(2,3)12-8-7-11(9-10-16)13(12)15(4,5)6;1-10-8-9-11(13(2,3)4)12(10)14(5,6)7;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-12(2,3)10-8-7-9-11(10)13(4,5)6;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h7,16H,8-10H2,1-6H3;8H,9H2,1-7H3;7-9H,1-6H3;7-8H,9H2,1-6H3;2*7-8H,1-6H3.
What are the key properties of 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene?
1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene has a molecular weight of 1161.00 g/mol, XLogP of 25.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene is sourced from PubChem (CID 157263325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).