benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene

C53H101NO2S — CID 159217065

IUPACbenzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene
SMILESCC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)Cc1ccco1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C8H12O.C6H6.C5H5N.C4H4O.C4H4S.4C4H10.5C2H6/c1-7(2)6-8-4-3-5-9-8;2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;4*1-4(2)3;5*1-2/h3-5,7H,6H2,1-2H3;1-6H;1-5H;2*1-4H;4*4H,1-3H3;5*1-2H3
InChIKeyKRFBRVBPAMPMBC-UHFFFAOYSA-N
MW816.46 g/mol
LogP20.05
Rot. Bonds2

About benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene

benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene (PubChem CID 159217065) has the molecular formula C53H101NO2S and a molecular weight of 816.46 g/mol. Its IUPAC name is benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene.

Molecular Properties

Compound Namebenzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene
PubChem CID159217065
Molecular FormulaC53H101NO2S
Molecular Weight816.46 g/mol
Exact Mass815.76
IUPAC Namebenzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene
SMILESCC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)Cc1ccco1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C8H12O.C6H6.C5H5N.C4H4O.C4H4S.4C4H10.5C2H6/c1-7(2)6-8-4-3-5-9-8;2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;4*1-4(2)3;5*1-2/h3-5,7H,6H2,1-2H3;1-6H;1-5H;2*1-4H;4*4H,1-3H3;5*1-2H3
InChIKeyKRFBRVBPAMPMBC-UHFFFAOYSA-N
XLogP20.05
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.46
LogP ≤ 520.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[4-(Furan-2-yl)-3-pyridinyl]thiophen-2-yl]methanamine;dihydrochloride
CID 145955289
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-(Furan-2-yl)-2-(3-methylthiophen-2-yl)-6-thiophen-3-ylpyridine
CID 16654946
4-(Furan-2-yl)-2-(3-methylthiophen-2-yl)-6-thiophen-2-ylpyridine
CID 46224809
4-(Furan-2-yl)-2-thiophen-2-yl-6-thiophen-3-ylpyridine
CID 46224849
4-(Furan-2-yl)-2,6-di(thiophen-3-yl)pyridine
CID 46224851
4-(Furan-2-yl)-2,6-bis(3-methylthiophen-2-yl)pyridine
CID 46224888
4-[2-(4-Fluorophenyl)-5-(furan-2-yl)thiophen-3-yl]pyridine
CID 118903766

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene?
The IUPAC name of benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene (CID 159217065) is benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene.
What is the SMILES notation for benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene?
The canonical SMILES for benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene is CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)Cc1ccco1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene?
The InChIKey is KRFBRVBPAMPMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.C6H6.C5H5N.C4H4O.C4H4S.4C4H10.5C2H6/c1-7(2)6-8-4-3-5-9-8;2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;4*1-4(2)3;5*1-2/h3-5,7H,6H2,1-2H3;1-6H;1-5H;2*1-4H;4*4H,1-3H3;5*1-2H3.
What are the key properties of benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene?
benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene has a molecular weight of 816.46 g/mol, XLogP of 20.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;furan;tetrakis(2-methylpropane);2-(2-methylpropyl)furan;pyridine;thiophene is sourced from PubChem (CID 159217065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).