2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine

C36H26N8 — CID 163198836

IUPAC2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine
SMILESCc1ncc(-c2cc(-c3cnc(C)nc3)c3ccc4c(-c5cnc(C)nc5)cc(-c5cnc(C)nc5)c5ccc2c3c54)cn1
InChIInChI=1S/C36H26N8/c1-19-37-11-23(12-38-19)31-9-32(24-13-39-20(2)40-14-24)28-7-8-30-34(26-17-43-22(4)44-18-26)10-33(25-15-41-21(3)42-16-25)29-6-5-27(31)35(28)36(29)30/h5-18H,1-4H3
InChIKeyZOVQBVBTHZNREH-UHFFFAOYSA-N
MW570.66 g/mol
LogP7.65
Rot. Bonds4

About 2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine

2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine (PubChem CID 163198836) has the molecular formula C36H26N8 and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine.

Molecular Properties

Compound Name2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine
PubChem CID163198836
Molecular FormulaC36H26N8
Molecular Weight570.66 g/mol
Exact Mass570.23
IUPAC Name2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine
SMILESCc1ncc(-c2cc(-c3cnc(C)nc3)c3ccc4c(-c5cnc(C)nc5)cc(-c5cnc(C)nc5)c5ccc2c3c54)cn1
InChIInChI=1S/C36H26N8/c1-19-37-11-23(12-38-19)31-9-32(24-13-39-20(2)40-14-24)28-7-8-30-34(26-17-43-22(4)44-18-26)10-33(25-15-41-21(3)42-16-25)29-6-5-27(31)35(28)36(29)30/h5-18H,1-4H3
InChIKeyZOVQBVBTHZNREH-UHFFFAOYSA-N
XLogP7.65
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine?
The IUPAC name of 2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine (CID 163198836) is 2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine.
What is the SMILES notation for 2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine?
The canonical SMILES for 2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine is Cc1ncc(-c2cc(-c3cnc(C)nc3)c3ccc4c(-c5cnc(C)nc5)cc(-c5cnc(C)nc5)c5ccc2c3c54)cn1.
What is the InChIKey of 2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine?
The InChIKey is ZOVQBVBTHZNREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N8/c1-19-37-11-23(12-38-19)31-9-32(24-13-39-20(2)40-14-24)28-7-8-30-34(26-17-43-22(4)44-18-26)10-33(25-15-41-21(3)42-16-25)29-6-5-27(31)35(28)36(29)30/h5-18H,1-4H3.
What are the key properties of 2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine?
2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine has a molecular weight of 570.66 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine is sourced from PubChem (CID 163198836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).