octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene

C57H114N2OS — CID 158609434

IUPACoctakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1cc[nH]c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C5H5N.8C5H12.C4H5N.C4H4O.C4H4S/c1-2-4-6-5-3-1;8*1-5(2,3)4;3*1-2-4-5-3-1/h1-5H;8*1-4H3;1-5H;2*1-4H
InChIKeyHWQLFLKZCNCAQE-UHFFFAOYSA-N
MW875.62 g/mol
LogP21.54
Rot. Bonds

About octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene

octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene (PubChem CID 158609434) has the molecular formula C57H114N2OS and a molecular weight of 875.62 g/mol. Its IUPAC name is octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene.

Molecular Properties

Compound Nameoctakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene
PubChem CID158609434
Molecular FormulaC57H114N2OS
Molecular Weight875.62 g/mol
Exact Mass874.87
IUPAC Nameoctakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1cc[nH]c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C5H5N.8C5H12.C4H5N.C4H4O.C4H4S/c1-2-4-6-5-3-1;8*1-5(2,3)4;3*1-2-4-5-3-1/h1-5H;8*1-4H3;1-5H;2*1-4H
InChIKeyHWQLFLKZCNCAQE-UHFFFAOYSA-N
XLogP21.54
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.62
LogP ≤ 521.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene 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

Furan;pyridine;thiophene
CID 19385467
2-[3-(furan-2-yl)-4-(1H-pyrrol-2-yl)-2-thiophen-2-yl-2H-pyran-5-yl]pyridine
CID 141066194
benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene
CID 157137600
tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene
CID 157219697
ethane;furan;pyridine;1H-pyrrole;thiophene
CID 157248269
bis(2,3-di(propan-2-yl)furan);3,4-di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)-1H-pyrrole);bis(2,3-di(propan-2-yl)thiophene);3,4-di(propan-2-yl)thiophene;ethane
CID 157371707
ethane;furan;pyrazine;pyridine;pyrimidine;1H-pyrrole;thiophene
CID 157452308
furan;tetrakis(2-methylbutane);1H-pyrazole;pyridine;thiophene;vanadium
CID 157496456
Ethane;furan;pyridine;thiophene
CID 157568253
Ethane;2-methylfuran;3-methylpyridine;2-methylthiophene;toluene
CID 157642029
Benzene;furan;octakis(2-methylpropane);pyridine;thiophene
CID 157686198
bis(2,4-dimethylfuran);bis(2,4-dimethyl-1H-pyrrole);bis(2,4-dimethylthiophene);1,3-xylene
CID 157715550

Frequently Asked Questions

What is the IUPAC name of octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene?
The IUPAC name of octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene (CID 158609434) is octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene.
What is the SMILES notation for octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene?
The canonical SMILES for octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1cc[nH]c1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene?
The InChIKey is HWQLFLKZCNCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.8C5H12.C4H5N.C4H4O.C4H4S/c1-2-4-6-5-3-1;8*1-5(2,3)4;3*1-2-4-5-3-1/h1-5H;8*1-4H3;1-5H;2*1-4H.
What are the key properties of octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene?
octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene has a molecular weight of 875.62 g/mol, XLogP of 21.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(2,2-dimethylpropane);furan;pyridine;1H-pyrrole;thiophene is sourced from PubChem (CID 158609434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).