2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine

C49H29N3OS — CID 153494941

IUPAC2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c5ccccc5c4)cccc23)c([2H])c1[2H]
InChIInChI=1S/C49H29N3OS/c1-3-13-30(14-4-1)36-20-11-22-40-41-23-12-21-37(46(41)54-45(36)40)34-27-32-17-7-8-18-35(32)42(28-34)49-51-47(31-15-5-2-6-16-31)50-48(52-49)33-25-26-39-38-19-9-10-24-43(38)53-44(39)29-33/h1-29H/i1D,3D,4D,13D,14D
InChIKeyDFNCRPWCFJHXGW-CULCNESPSA-N
MW712.89 g/mol
LogP13.63
Rot. Bonds5

About 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine

2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 153494941) has the molecular formula C49H29N3OS and a molecular weight of 712.89 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
PubChem CID153494941
Molecular FormulaC49H29N3OS
Molecular Weight712.89 g/mol
Exact Mass712.23
IUPAC Name2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c5ccccc5c4)cccc23)c([2H])c1[2H]
InChIInChI=1S/C49H29N3OS/c1-3-13-30(14-4-1)36-20-11-22-40-41-23-12-21-37(46(41)54-45(36)40)34-27-32-17-7-8-18-35(32)42(28-34)49-51-47(31-15-5-2-6-16-31)50-48(52-49)33-25-26-39-38-19-9-10-24-43(38)53-44(39)29-33/h1-29H/i1D,3D,4D,13D,14D
InChIKeyDFNCRPWCFJHXGW-CULCNESPSA-N
XLogP13.63
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine
CID 155773160
2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine
CID 153494950
2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153494890
2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-phenyl-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-2-yl]-1,3,5-triazine
CID 159674489
2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[5-(6-phenyldibenzothiophen-4-yl)naphthalen-2-yl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-1-yl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 161324131
2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-phenyl-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-2-yl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 159487752
2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylnaphthalen-2-yl)-6-naphthalen-1-yl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylnaphthalen-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylnaphthalen-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 160968932
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylnaphthalen-1-yl)-6-naphthalen-1-yl-1,3,5-triazine
CID 139404337
2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-2-yl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-2-yl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 161337871
2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 158294660
2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770642
2-dibenzothiophen-4-yl-4-[7-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770134

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine (CID 153494941) is 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c5ccccc5c4)cccc23)c([2H])c1[2H].
What is the InChIKey of 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is DFNCRPWCFJHXGW-CULCNESPSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-3-13-30(14-4-1)36-20-11-22-40-41-23-12-21-37(46(41)54-45(36)40)34-27-32-17-7-8-18-35(32)42(28-34)49-51-47(31-15-5-2-6-16-31)50-48(52-49)33-25-26-39-38-19-9-10-24-43(38)53-44(39)29-33/h1-29H/i1D,3D,4D,13D,14D.
What are the key properties of 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 712.89 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 153494941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).