2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine

C45H27N3OS — CID 168769827

IUPAC2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6cc(-c7cccc8c7sc7ccccc78)ccc6c5c4)n3)cc2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3OS/c1-3-10-28(11-4-1)29-18-20-31(21-19-29)44-46-43(30-12-5-2-6-13-30)47-45(48-44)33-23-25-39-38(26-33)35-24-22-32(27-40(35)49-39)34-15-9-16-37-36-14-7-8-17-41(36)50-42(34)37/h1-27H/i1D,3D,4D,10D,11D
InChIKeyWQIRSQAYMJGODG-PTWMICIRSA-N
MW662.83 g/mol
LogP12.47
Rot. Bonds5

About 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine

2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 168769827) has the molecular formula C45H27N3OS and a molecular weight of 662.83 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID168769827
Molecular FormulaC45H27N3OS
Molecular Weight662.83 g/mol
Exact Mass662.22
IUPAC Name2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6cc(-c7cccc8c7sc7ccccc78)ccc6c5c4)n3)cc2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3OS/c1-3-10-28(11-4-1)29-18-20-31(21-19-29)44-46-43(30-12-5-2-6-13-30)47-45(48-44)33-23-25-39-38(26-33)35-24-22-32(27-40(35)49-39)34-15-9-16-37-36-14-7-8-17-41(36)50-42(34)37/h1-27H/i1D,3D,4D,10D,11D
InChIKeyWQIRSQAYMJGODG-PTWMICIRSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769925
2-(8-dibenzothiophen-4-yldibenzofuran-3-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769762
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
2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770642
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-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 167346712
2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769681
2-[8-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 170192356
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
2-dibenzofuran-3-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 154626584
2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769771

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 168769827) is 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6cc(-c7cccc8c7sc7ccccc78)ccc6c5c4)n3)cc2)c([2H])c1[2H].
What is the InChIKey of 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is WQIRSQAYMJGODG-PTWMICIRSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-10-28(11-4-1)29-18-20-31(21-19-29)44-46-43(30-12-5-2-6-13-30)47-45(48-44)33-23-25-39-38(26-33)35-24-22-32(27-40(35)49-39)34-15-9-16-37-36-14-7-8-17-41(36)50-42(34)37/h1-27H/i1D,3D,4D,10D,11D.
What are the key properties of 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 662.83 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168769827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).