2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C43H27N5O2 — CID 146666280

IUPAC2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4cc(-c6ccccn6)c(-c6ccccn6)cc4O5)cc3)n2)cc1
InChIInChI=1S/C43H27N5O2/c1-3-11-29(12-4-1)41-46-42(30-13-5-2-6-14-30)48-43(47-41)31-19-17-28(18-20-31)32-21-22-37-38(25-32)50-40-27-34(36-16-8-10-24-45-36)33(26-39(40)49-37)35-15-7-9-23-44-35/h1-27H
InChIKeyXLEWJWMHPXCENF-UHFFFAOYSA-N
MW645.72 g/mol
LogP10.56
Rot. Bonds6

About 2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 146666280) has the molecular formula C43H27N5O2 and a molecular weight of 645.72 g/mol. Its IUPAC name is 2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID146666280
Molecular FormulaC43H27N5O2
Molecular Weight645.72 g/mol
Exact Mass645.22
IUPAC Name2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4cc(-c6ccccn6)c(-c6ccccn6)cc4O5)cc3)n2)cc1
InChIInChI=1S/C43H27N5O2/c1-3-11-29(12-4-1)41-46-42(30-13-5-2-6-14-30)48-43(47-41)31-19-17-28(18-20-31)32-21-22-37-38(25-32)50-40-27-34(36-16-8-10-24-45-36)33(26-39(40)49-37)35-15-7-9-23-44-35/h1-27H
InChIKeyXLEWJWMHPXCENF-UHFFFAOYSA-N
XLogP10.56
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.72
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 146666280) is 2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4cc(-c6ccccn6)c(-c6ccccn6)cc4O5)cc3)n2)cc1.
What is the InChIKey of 2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is XLEWJWMHPXCENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5O2/c1-3-11-29(12-4-1)41-46-42(30-13-5-2-6-14-30)48-43(47-41)31-19-17-28(18-20-31)32-21-22-37-38(25-32)50-40-27-34(36-16-8-10-24-45-36)33(26-39(40)49-37)35-15-7-9-23-44-35/h1-27H.
What are the key properties of 2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 645.72 g/mol, XLogP of 10.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7,8-dipyridin-2-yldibenzo-p-dioxin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 146666280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).