2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine

C36H22N12O — CID 118516424

IUPAC2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ncncn3)cc(-c3ncncn3)c2)c(Oc2ccccc2-c2cc(-c3ncncn3)cc(-c3ncncn3)c2)c1
InChIInChI=1S/C36H22N12O/c1-3-7-31(29(5-1)23-9-25(33-41-15-37-16-42-33)13-26(10-23)34-43-17-38-18-44-34)49-32-8-4-2-6-30(32)24-11-27(35-45-19-39-20-46-35)14-28(12-24)36-47-21-40-22-48-36/h1-22H
InChIKeyWNFYNVUAUOFQNB-UHFFFAOYSA-N
MW638.66 g/mol
LogP6.22
Rot. Bonds8

About 2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine

2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine (PubChem CID 118516424) has the molecular formula C36H22N12O and a molecular weight of 638.66 g/mol. Its IUPAC name is 2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine
PubChem CID118516424
Molecular FormulaC36H22N12O
Molecular Weight638.66 g/mol
Exact Mass638.20
IUPAC Name2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ncncn3)cc(-c3ncncn3)c2)c(Oc2ccccc2-c2cc(-c3ncncn3)cc(-c3ncncn3)c2)c1
InChIInChI=1S/C36H22N12O/c1-3-7-31(29(5-1)23-9-25(33-41-15-37-16-42-33)13-26(10-23)34-43-17-38-18-44-34)49-32-8-4-2-6-30(32)24-11-27(35-45-19-39-20-46-35)14-28(12-24)36-47-21-40-22-48-36/h1-22H
InChIKeyWNFYNVUAUOFQNB-UHFFFAOYSA-N
XLogP6.22
TPSA163.91 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine (CID 118516424) is 2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine is c1ccc(-c2cc(-c3ncncn3)cc(-c3ncncn3)c2)c(Oc2ccccc2-c2cc(-c3ncncn3)cc(-c3ncncn3)c2)c1.
What is the InChIKey of 2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is WNFYNVUAUOFQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N12O/c1-3-7-31(29(5-1)23-9-25(33-41-15-37-16-42-33)13-26(10-23)34-43-17-38-18-44-34)49-32-8-4-2-6-30(32)24-11-27(35-45-19-39-20-46-35)14-28(12-24)36-47-21-40-22-48-36/h1-22H.
What are the key properties of 2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine?
2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 638.66 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[3,5-bis(1,3,5-triazin-2-yl)phenyl]phenoxy]phenyl]-5-(1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 118516424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).