2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

C33H18ClN3O2 — CID 171587104

IUPAC2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc(Cl)c4oc5ccccc5c34)n2)c([2H])c1[2H]
InChIInChI=1S/C33H18ClN3O2/c34-25-17-16-24(29-23-11-5-7-13-27(23)39-30(25)29)33-36-31(19-8-2-1-3-9-19)35-32(37-33)20-14-15-22-21-10-4-6-12-26(21)38-28(22)18-20/h1-18H/i1D,2D,3D,8D,9D
InChIKeyZSQVXHLQLNOXCR-NWCULCSXSA-N
MW529.01 g/mol
LogP9.32
Rot. Bonds3

About 2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 171587104) has the molecular formula C33H18ClN3O2 and a molecular weight of 529.01 g/mol. Its IUPAC name is 2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
PubChem CID171587104
Molecular FormulaC33H18ClN3O2
Molecular Weight529.01 g/mol
Exact Mass528.14
IUPAC Name2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc(Cl)c4oc5ccccc5c34)n2)c([2H])c1[2H]
InChIInChI=1S/C33H18ClN3O2/c34-25-17-16-24(29-23-11-5-7-13-27(23)39-30(25)29)33-36-31(19-8-2-1-3-9-19)35-32(37-33)20-14-15-22-21-10-4-6-12-26(21)38-28(22)18-20/h1-18H/i1D,2D,3D,8D,9D
InChIKeyZSQVXHLQLNOXCR-NWCULCSXSA-N
XLogP9.32
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166739267
2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 171414622
2-(4-chloronaphthalen-1-yl)-4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170941961
2-(4-chlorodibenzofuran-1-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 166743189
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171414704
2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 171050772
2-dibenzofuran-4-yl-4-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770330
2-(4-dibenzofuran-3-yldibenzofuran-1-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 166741531
2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168770032
2-chloro-4-dibenzofuran-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 153288146
2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 168770189
4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 169048402

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The IUPAC name of 2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 171587104) is 2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc(Cl)c4oc5ccccc5c34)n2)c([2H])c1[2H].
What is the InChIKey of 2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The InChIKey is ZSQVXHLQLNOXCR-NWCULCSXSA-N. The full InChI is InChI=1S/C33H18ClN3O2/c34-25-17-16-24(29-23-11-5-7-13-27(23)39-30(25)29)33-36-31(19-8-2-1-3-9-19)35-32(37-33)20-14-15-22-21-10-4-6-12-26(21)38-28(22)18-20/h1-18H/i1D,2D,3D,8D,9D.
What are the key properties of 2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 529.01 g/mol, XLogP of 9.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorodibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 171587104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).