3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine

C40H32N6O4 — CID 59516800

IUPAC3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine
SMILESCOc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)n4)cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H32N6O4/c1-47-31-17-9-25(10-18-31)35-37(27-13-21-33(49-3)22-14-27)43-45-39(41-35)29-5-7-30(8-6-29)40-42-36(26-11-19-32(48-2)20-12-26)38(44-46-40)28-15-23-34(50-4)24-16-28/h5-24H,1-4H3
InChIKeyCTMNESMOIQAHAJ-UHFFFAOYSA-N
MW660.73 g/mol
LogP8.09
Rot. Bonds10

About 3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine

3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine (PubChem CID 59516800) has the molecular formula C40H32N6O4 and a molecular weight of 660.73 g/mol. Its IUPAC name is 3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine
PubChem CID59516800
Molecular FormulaC40H32N6O4
Molecular Weight660.73 g/mol
Exact Mass660.25
IUPAC Name3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine
SMILESCOc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)n4)cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H32N6O4/c1-47-31-17-9-25(10-18-31)35-37(27-13-21-33(49-3)22-14-27)43-45-39(41-35)29-5-7-30(8-6-29)40-42-36(26-11-19-32(48-2)20-12-26)38(44-46-40)28-15-23-34(50-4)24-16-28/h5-24H,1-4H3
InChIKeyCTMNESMOIQAHAJ-UHFFFAOYSA-N
XLogP8.09
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine?
The IUPAC name of 3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine (CID 59516800) is 3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine.
What is the SMILES notation for 3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine?
The canonical SMILES for 3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine is COc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)n4)cc3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine?
The InChIKey is CTMNESMOIQAHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O4/c1-47-31-17-9-25(10-18-31)35-37(27-13-21-33(49-3)22-14-27)43-45-39(41-35)29-5-7-30(8-6-29)40-42-36(26-11-19-32(48-2)20-12-26)38(44-46-40)28-15-23-34(50-4)24-16-28/h5-24H,1-4H3.
What are the key properties of 3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine?
3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine has a molecular weight of 660.73 g/mol, XLogP of 8.09, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine is sourced from PubChem (CID 59516800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).