benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium

C37H37N10O+ — CID 167599351

IUPACbenzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium
SMILESc1cc[o+]cc1.c1ccccc1.c1ccncc1.c1ccncc1.c1cnccn1.c1cnccn1.c1cncnc1.c1cncnc1
InChIInChI=1S/C6H6.2C5H5N.C5H5O.4C4H4N2/c4*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;2*1-2-5-4-6-3-1/h1-6H;3*1-5H;4*1-4H/q;;;+1;;;;
InChIKeyJMZLQXDUKWLCKY-UHFFFAOYSA-N
MW637.77 g/mol
LogP7.32
Rot. Bonds

About benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium

benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium (PubChem CID 167599351) has the molecular formula C37H37N10O+ and a molecular weight of 637.77 g/mol. Its IUPAC name is benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium.

Molecular Properties

Compound Namebenzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium
PubChem CID167599351
Molecular FormulaC37H37N10O+
Molecular Weight637.77 g/mol
Exact Mass637.31
IUPAC Namebenzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium
SMILESc1cc[o+]cc1.c1ccccc1.c1ccncc1.c1ccncc1.c1cnccn1.c1cnccn1.c1cncnc1.c1cncnc1
InChIInChI=1S/C6H6.2C5H5N.C5H5O.4C4H4N2/c4*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;2*1-2-5-4-6-3-1/h1-6H;3*1-5H;4*1-4H/q;;;+1;;;;
InChIKeyJMZLQXDUKWLCKY-UHFFFAOYSA-N
XLogP7.32
TPSA140.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Furan;pyridine;pyrimidine
CID 142066967
Benzene;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine
CID 158324621
3-Propan-2-ylfuran;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine
CID 159387544
benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine
CID 159489045
Ethane;2-methylfuran;3-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
CID 159686848
Benzene;cyclopenta-1,3-diene;furan;pyrazine;bis(pyridine);pyrimidine;thiophene;1,3,5-triazine
CID 160153870
Benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine
CID 161140491
Ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
CID 161428121
tert-butylbenzene;3-tert-butylfuran;4-tert-butyl-2H-pyran;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;5-tert-butyl-1,2,4-triazine;6-tert-butyl-1,2,4-triazine;tetradecakis(2,2-dimethylpropane)
CID 161439109
Benzene;furan;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;1,3,5-triazine
CID 161459440
benzene;cyclopenta-1,3-diene;furan;pyrazine;bis(pyridine);pyrimidine;2H-pyrrole;thiophene
CID 161730784
Pyran-2-one;pyran-4-one;pyrazine;pyridine;pyrimidine;pyrylium
CID 161759732

Frequently Asked Questions

What is the IUPAC name of benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium?
The IUPAC name of benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium (CID 167599351) is benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium.
What is the SMILES notation for benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium?
The canonical SMILES for benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium is c1cc[o+]cc1.c1ccccc1.c1ccncc1.c1ccncc1.c1cnccn1.c1cnccn1.c1cncnc1.c1cncnc1.
What is the InChIKey of benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium?
The InChIKey is JMZLQXDUKWLCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.2C5H5N.C5H5O.4C4H4N2/c4*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;2*1-2-5-4-6-3-1/h1-6H;3*1-5H;4*1-4H/q;;;+1;;;;.
What are the key properties of benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium?
benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium has a molecular weight of 637.77 g/mol, XLogP of 7.32, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium is sourced from PubChem (CID 167599351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).