1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene

C75H124N4OS — CID 158722519

IUPAC1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene
SMILESCC(C)(C)C1=C(C(C)(C)C)CC=C1.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.CC(C)(C)c1nccnc1C(C)(C)C
InChIInChI=1S/2C13H21N.C13H22.C12H20N2.C12H20O.C12H20S/c2*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;1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h2*7-9H,1-6H3;7-8H,9H2,1-6H3;7-8H,1-6H3;2*7-8H,1-6H3
InChIKeyIKCANBZPPFHBSI-UHFFFAOYSA-N
MW1129.91 g/mol
LogP22.98
Rot. Bonds

About 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene

1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene (PubChem CID 158722519) has the molecular formula C75H124N4OS and a molecular weight of 1129.91 g/mol. Its IUPAC name is 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene.

Molecular Properties

Compound Name1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene
PubChem CID158722519
Molecular FormulaC75H124N4OS
Molecular Weight1129.91 g/mol
Exact Mass1128.95
IUPAC Name1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene
SMILESCC(C)(C)C1=C(C(C)(C)C)CC=C1.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.CC(C)(C)c1nccnc1C(C)(C)C
InChIInChI=1S/2C13H21N.C13H22.C12H20N2.C12H20O.C12H20S/c2*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;1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h2*7-9H,1-6H3;7-8H,9H2,1-6H3;7-8H,1-6H3;2*7-8H,1-6H3
InChIKeyIKCANBZPPFHBSI-UHFFFAOYSA-N
XLogP22.98
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.91
LogP ≤ 522.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene with MolForge

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Related Compounds

2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-2-ylpyridine
CID 44423803
2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-3-ylpyridine
CID 44423806
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-Furan-2-yl-2-thiophen-2-yl-pyridine
CID 44276312
2,3-Dimethylfuran;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);2,3-dimethylthiophene;1,2-dimethyl-3-(trifluoromethyl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-trifluoro-2-methylbenzene;1,2,4-trimethylbenzene
CID 157295675
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
4-Tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane
CID 158755498
(2E)-3-(2-furyl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-en-1-amine
CID 46995818
2-[2-Benzyl-4-(furan-2-yl)-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-3-yl]pyrazine
CID 162415138

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene?
The IUPAC name of 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene (CID 158722519) is 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene.
What is the SMILES notation for 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene?
The canonical SMILES for 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene is CC(C)(C)C1=C(C(C)(C)C)CC=C1.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.CC(C)(C)c1nccnc1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene?
The InChIKey is IKCANBZPPFHBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21N.C13H22.C12H20N2.C12H20O.C12H20S/c2*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;1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h2*7-9H,1-6H3;7-8H,9H2,1-6H3;7-8H,1-6H3;2*7-8H,1-6H3.
What are the key properties of 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene?
1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene has a molecular weight of 1129.91 g/mol, XLogP of 22.98, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylcyclopenta-1,3-diene;2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);2,3-ditert-butylthiophene is sourced from PubChem (CID 158722519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).