ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)

C27H39N5Y31-2 — CID 159116160

IUPACethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)
SMILESCC.CC.CC.CC.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[c-]1ccccc1-c1[c-]cccc1.c1cncnc1.c1ncncn1
InChIInChI=1S/C12H8.C4H4N2.C3H3N3.4C2H6.31Y/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-5-4-6-3-1;1-4-2-6-3-5-1;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-7,9H;1-4H;1-3H;4*1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyPMBBLSMZVAHQJK-UHFFFAOYSA-N
MW3189.73 g/mol
LogP7.33
Rot. Bonds1

About ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)

ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium) (PubChem CID 159116160) has the molecular formula C27H39N5Y31-2 and a molecular weight of 3189.73 g/mol. Its IUPAC name is ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium).

Molecular Properties

Compound Nameethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)
PubChem CID159116160
Molecular FormulaC27H39N5Y31-2
Molecular Weight3189.73 g/mol
Exact Mass3189.40
IUPAC Nameethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)
SMILESCC.CC.CC.CC.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[c-]1ccccc1-c1[c-]cccc1.c1cncnc1.c1ncncn1
InChIInChI=1S/C12H8.C4H4N2.C3H3N3.4C2H6.31Y/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-5-4-6-3-1;1-4-2-6-3-5-1;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-7,9H;1-4H;1-3H;4*1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyPMBBLSMZVAHQJK-UHFFFAOYSA-N
XLogP7.33
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003189.73
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;phenylbenzene;yttrium
CID 161119758
palladium(2+);phenylbenzene
CID 58471959
iridium;phenylbenzene
CID 58599975
1-phenyl-4-[4-[4-(4-phenylbenzene-3,6-diid-1-yl)benzene-3,6-diid-1-yl]benzene-3,6-diid-1-yl]benzene-3,6-diide;pentakis(yttrium)
CID 153293138
2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine
CID 58616241
chlororuthenium(2+);phenylbenzene;tris(trimethylphosphanium)
CID 58599965
1,3-di(phenyl)benzene-4,6-diide;tetrakis(yttrium)
CID 160503199
methane;1-methyltriphenylene;phenylbenzene;bis(yttrium)
CID 172624920
iridium;tris(2-phenylpyridine)
CID 23386734
benzene;ethane;icosakis(2-methylpropane);naphthalene;pentakis(pyrimidine)
CID 159918770
ethane;1-methyl-3-phenylbenzene-4-ide;1-methyl-4-phenylbenzene-5-ide;(yttrium)
CID 157288339
ethane;9-ethylcarbazole;9-methylcarbazole;phenylbenzene;propane;yttrium
CID 159471446

Frequently Asked Questions

What is the IUPAC name of ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)?
The IUPAC name of ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium) (CID 159116160) is ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium).
What is the SMILES notation for ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)?
The canonical SMILES for ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium) is CC.CC.CC.CC.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[c-]1ccccc1-c1[c-]cccc1.c1cncnc1.c1ncncn1.
What is the InChIKey of ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)?
The InChIKey is PMBBLSMZVAHQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8.C4H4N2.C3H3N3.4C2H6.31Y/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-5-4-6-3-1;1-4-2-6-3-5-1;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-7,9H;1-4H;1-3H;4*1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)?
ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium) has a molecular weight of 3189.73 g/mol, XLogP of 7.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium) is sourced from PubChem (CID 159116160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).