benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine

C87H140N22 — CID 158785660

IUPACbenzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cnccn1.c1cncnc1.c1cncnc1.c1cnncn1.c1cnncn1.c1ncncn1
InChIInChI=1S/C10H8.C6H6.3C5H5N.5C4H4N2.3C3H3N3.13C2H6.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;4*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;2*1-2-5-6-3-4-1;13*1-2;/h1-8H;1-6H;3*1-5H;5*1-4H;3*1-3H;13*1-2H3;1H4
InChIKeyIRQNEGRJBSGPKM-UHFFFAOYSA-N
MW1494.23 g/mol
LogP23.75
Rot. Bonds

About benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine

benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine (PubChem CID 158785660) has the molecular formula C87H140N22 and a molecular weight of 1494.23 g/mol. Its IUPAC name is benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine.

Molecular Properties

Compound Namebenzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine
PubChem CID158785660
Molecular FormulaC87H140N22
Molecular Weight1494.23 g/mol
Exact Mass1493.16
IUPAC Namebenzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cnccn1.c1cncnc1.c1cncnc1.c1cnncn1.c1cnncn1.c1ncncn1
InChIInChI=1S/C10H8.C6H6.3C5H5N.5C4H4N2.3C3H3N3.13C2H6.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;4*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;2*1-2-5-6-3-4-1;13*1-2;/h1-8H;1-6H;3*1-5H;5*1-4H;3*1-3H;13*1-2H3;1H4
InChIKeyIRQNEGRJBSGPKM-UHFFFAOYSA-N
XLogP23.75
TPSA283.58 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.23
LogP ≤ 523.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine?
The IUPAC name of benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine (CID 158785660) is benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine.
What is the SMILES notation for benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine?
The canonical SMILES for benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cnccn1.c1cncnc1.c1cncnc1.c1cnncn1.c1cnncn1.c1ncncn1.
What is the InChIKey of benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine?
The InChIKey is IRQNEGRJBSGPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C6H6.3C5H5N.5C4H4N2.3C3H3N3.13C2H6.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;4*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;2*1-2-5-6-3-4-1;13*1-2;/h1-8H;1-6H;3*1-5H;5*1-4H;3*1-3H;13*1-2H3;1H4.
What are the key properties of benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine?
benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine has a molecular weight of 1494.23 g/mol, XLogP of 23.75, 0 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methane;naphthalene;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine is sourced from PubChem (CID 158785660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).