decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene

C61H121N7S — CID 158595506

IUPACdecakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene
SMILESCC(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.c1ccncc1.c1ccnnc1.c1ccsc1.c1cnccn1.c1cncnc1
InChIInChI=1S/C5H5N.3C4H4N2.C4H4S.10C4H10/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;10*1-4(2)3/h1-5H;3*1-4H;1-4H;10*4H,1-3H3
InChIKeyHUZADMRYECUWHO-UHFFFAOYSA-N
MW984.76 g/mol
LogP20.88
Rot. Bonds

About decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene

decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene (PubChem CID 158595506) has the molecular formula C61H121N7S and a molecular weight of 984.76 g/mol. Its IUPAC name is decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene.

Molecular Properties

Compound Namedecakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene
PubChem CID158595506
Molecular FormulaC61H121N7S
Molecular Weight984.76 g/mol
Exact Mass983.94
IUPAC Namedecakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene
SMILESCC(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.c1ccncc1.c1ccnnc1.c1ccsc1.c1cnccn1.c1cncnc1
InChIInChI=1S/C5H5N.3C4H4N2.C4H4S.10C4H10/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;10*1-4(2)3/h1-5H;3*1-4H;1-4H;10*4H,1-3H3
InChIKeyHUZADMRYECUWHO-UHFFFAOYSA-N
XLogP20.88
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.76
LogP ≤ 520.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzene;ethane;methane;hexakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;1,3,5-triazine
CID 158402451
tetrakis(2-methylpropane);pyrazine;bis(pyridine);pyrimidine
CID 169425697
ethane;pyrazine;pyridazine;pyridine;pyrimidine
CID 159887592
benzene;pyrazine;pyridazine;pyrimidine
CID 165080734
tetrakis(2,2-dimethylpropane);pyrazine;pyridazine;pyridine;pyrimidine
CID 158173067
ethane;methane;tetrakis(2-methylpropane);pyridine;pyrimidine
CID 158907010
ethane;pyrazine;hexakis(pyridine);tris(pyrimidine)
CID 158901508
pyrazine;pyridine;pyrimidine
CID 19013313
ethane;bis(2-methylpropane);bis(pyridine)
CID 161330339
benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene
CID 167560901
bis(2-methylpropane);pyridazine
CID 160936633
benzene;cyclohexane;ethane;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine
CID 160967771

Frequently Asked Questions

What is the IUPAC name of decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene?
The IUPAC name of decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene (CID 158595506) is decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene.
What is the SMILES notation for decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene?
The canonical SMILES for decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene is 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.c1ccncc1.c1ccnnc1.c1ccsc1.c1cnccn1.c1cncnc1.
What is the InChIKey of decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene?
The InChIKey is HUZADMRYECUWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.C4H4S.10C4H10/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;10*1-4(2)3/h1-5H;3*1-4H;1-4H;10*4H,1-3H3.
What are the key properties of decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene?
decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene has a molecular weight of 984.76 g/mol, XLogP of 20.88, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene is sourced from PubChem (CID 158595506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).