benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine

C34H34N13O+ — CID 161140491

IUPACbenzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine
SMILESc1cc[o+]cc1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1ncncn1
InChIInChI=1S/C6H6.C5H5N.C5H5O.3C4H4N2.2C3H3N3/c3*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1/h1-6H;2*1-5H;3*1-4H;2*1-3H/q;;+1;;;;;
InChIKeyUNJMDVZFQYGVSD-UHFFFAOYSA-N
MW640.74 g/mol
LogP5.50
Rot. Bonds

About benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine

benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine (PubChem CID 161140491) has the molecular formula C34H34N13O+ and a molecular weight of 640.74 g/mol. Its IUPAC name is benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine.

Molecular Properties

Compound Namebenzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine
PubChem CID161140491
Molecular FormulaC34H34N13O+
Molecular Weight640.74 g/mol
Exact Mass640.30
IUPAC Namebenzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine
SMILESc1cc[o+]cc1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1ncncn1
InChIInChI=1S/C6H6.C5H5N.C5H5O.3C4H4N2.2C3H3N3/c3*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1/h1-6H;2*1-5H;3*1-4H;2*1-3H/q;;+1;;;;;
InChIKeyUNJMDVZFQYGVSD-UHFFFAOYSA-N
XLogP5.50
TPSA178.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Benzene;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine
CID 158324621
benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene
CID 158432846
benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine
CID 159103471
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
2-Methylfuran;3-methyl-1,2-oxazole;2-methylpyrazine;3-methylpyridazine;4-methylpyrimidine;2-methyl-1,3,5-triazine;3-methyl-1,2,4-triazine;5-methyl-1,2,4-triazine
CID 160740144
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;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole
CID 161466891
benzene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine
CID 161671273
Pyran-2-one;pyran-4-one;pyrazine;pyridine;pyrimidine;pyrylium
CID 161759732
Benzene;pyrazine;bis(pyridine);bis(pyrimidine);pyrylium
CID 167599351

Frequently Asked Questions

What is the IUPAC name of benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine?
The IUPAC name of benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine (CID 161140491) is benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine.
What is the SMILES notation for benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine?
The canonical SMILES for benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine is c1cc[o+]cc1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1ncncn1.
What is the InChIKey of benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine?
The InChIKey is UNJMDVZFQYGVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.C5H5O.3C4H4N2.2C3H3N3/c3*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1/h1-6H;2*1-5H;3*1-4H;2*1-3H/q;;+1;;;;;.
What are the key properties of benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine?
benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine has a molecular weight of 640.74 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;pyrazine;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine is sourced from PubChem (CID 161140491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).