furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene

C104H185N11O3S3 — CID 157055612

IUPACfuran;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene
SMILESC1=CN=CC1.C1=CN=CC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc[nH]c1.c1ccncc1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/2C5H5N.2C4H4N2.3C4H5N.2C4H4O.2C4H4S.13C4H10.C3H3NO.C3H3NS/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;7*1-2-4-5-3-1;13*1-4(2)3;2*1-2-5-3-4-1/h2*1-5H;2*1-4H;2*1,3-4H,2H2;1-5H;4*1-4H;13*4H,1-3H3;2*1-3H
InChIKeyAASJRBJEUTYBKI-UHFFFAOYSA-N
MW1733.90 g/mol
LogP35.56
Rot. Bonds

About furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene

furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene (PubChem CID 157055612) has the molecular formula C104H185N11O3S3 and a molecular weight of 1733.90 g/mol. Its IUPAC name is furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene.

Molecular Properties

Compound Namefuran;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene
PubChem CID157055612
Molecular FormulaC104H185N11O3S3
Molecular Weight1733.90 g/mol
Exact Mass1732.38
IUPAC Namefuran;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene
SMILESC1=CN=CC1.C1=CN=CC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc[nH]c1.c1ccncc1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/2C5H5N.2C4H4N2.3C4H5N.2C4H4O.2C4H4S.13C4H10.C3H3NO.C3H3NS/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;7*1-2-4-5-3-1;13*1-4(2)3;2*1-2-5-3-4-1/h2*1-5H;2*1-4H;2*1,3-4H,2H2;1-5H;4*1-4H;13*4H,1-3H3;2*1-3H
InChIKeyAASJRBJEUTYBKI-UHFFFAOYSA-N
XLogP35.56
TPSA183.05 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001733.90
LogP ≤ 535.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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Related Compounds

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CID 161615134
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CID 157063733
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Frequently Asked Questions

What is the IUPAC name of furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene?
The IUPAC name of furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene (CID 157055612) is furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene.
What is the SMILES notation for furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene?
The canonical SMILES for furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene is C1=CN=CC1.C1=CN=CC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc[nH]c1.c1ccncc1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.
What is the InChIKey of furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene?
The InChIKey is AASJRBJEUTYBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5N.2C4H4N2.3C4H5N.2C4H4O.2C4H4S.13C4H10.C3H3NO.C3H3NS/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;7*1-2-4-5-3-1;13*1-4(2)3;2*1-2-5-3-4-1/h2*1-5H;2*1-4H;2*1,3-4H,2H2;1-5H;4*1-4H;13*4H,1-3H3;2*1-3H.
What are the key properties of furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene?
furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene has a molecular weight of 1733.90 g/mol, XLogP of 35.56, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene is sourced from PubChem (CID 157055612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).