2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine

C45H27N3OS — CID 170514738

IUPAC2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(sc3c([2H])c(-c4cc(-c5ccccc5)cc5c4oc4ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H27N3OS/c1-4-13-28(14-5-1)32-25-36(42-37(26-32)33-19-10-11-21-38(33)49-42)31-23-24-34-40(27-31)50-39-22-12-20-35(41(34)39)45-47-43(29-15-6-2-7-16-29)46-44(48-45)30-17-8-3-9-18-30/h1-27H/i12D,20D,22D,23D,24D,27D
InChIKeyCITMNYBHAXUJCX-SWKSHPBTSA-N
MW663.83 g/mol
LogP12.47
Rot. Bonds5

About 2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 170514738) has the molecular formula C45H27N3OS and a molecular weight of 663.83 g/mol. Its IUPAC name is 2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID170514738
Molecular FormulaC45H27N3OS
Molecular Weight663.83 g/mol
Exact Mass663.23
IUPAC Name2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(sc3c([2H])c(-c4cc(-c5ccccc5)cc5c4oc4ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H27N3OS/c1-4-13-28(14-5-1)32-25-36(42-37(26-32)33-19-10-11-21-38(33)49-42)31-23-24-34-40(27-31)50-39-22-12-20-35(41(34)39)45-47-43(29-15-6-2-7-16-29)46-44(48-45)30-17-8-3-9-18-30/h1-27H/i12D,20D,22D,23D,24D,27D
InChIKeyCITMNYBHAXUJCX-SWKSHPBTSA-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 ≤ 500663.83
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-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-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107077
2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107430
2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107351
2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107221
2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170514622
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107191
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 177107348
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748974
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107402
2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzofuran-2-yl)phenyl]-1,3,5-triazine
CID 146369018
2-dibenzofuran-3-yl-4-phenyl-6-[2,3,4,6-tetradeuterio-5-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 168748628
2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168748667

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 170514738) is 2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine is [2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(sc3c([2H])c(-c4cc(-c5ccccc5)cc5c4oc4ccccc45)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is CITMNYBHAXUJCX-SWKSHPBTSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-4-13-28(14-5-1)32-25-36(42-37(26-32)33-19-10-11-21-38(33)49-42)31-23-24-34-40(27-31)50-39-22-12-20-35(41(34)39)45-47-43(29-15-6-2-7-16-29)46-44(48-45)30-17-8-3-9-18-30/h1-27H/i12D,20D,22D,23D,24D,27D.
What are the key properties of 2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 663.83 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-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 170514738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).