2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

C43H25N3OS — CID 171431099

IUPAC2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
SMILES[2H]c1cc2sc3c4ccc([2H])c([2H])c4c([2H])c([2H])c3c2c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c1[2H]
InChIInChI=1S/C43H25N3OS/c1-3-11-26(12-4-1)30-17-9-19-35-38(30)32-23-22-29(25-36(32)47-35)42-44-41(28-14-5-2-6-15-28)45-43(46-42)34-18-10-20-37-39(34)33-24-21-27-13-7-8-16-31(27)40(33)48-37/h1-25H/i7D,10D,13D,18D,21D,24D
InChIKeyFDOZVNXTKJYHJW-XUXCLFNVSA-N
MW637.80 g/mol
LogP11.96
Rot. Bonds4

About 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 171431099) has the molecular formula C43H25N3OS and a molecular weight of 637.80 g/mol. Its IUPAC name is 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
PubChem CID171431099
Molecular FormulaC43H25N3OS
Molecular Weight637.80 g/mol
Exact Mass637.21
IUPAC Name2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
SMILES[2H]c1cc2sc3c4ccc([2H])c([2H])c4c([2H])c([2H])c3c2c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c1[2H]
InChIInChI=1S/C43H25N3OS/c1-3-11-26(12-4-1)30-17-9-19-35-38(30)32-23-22-29(25-36(32)47-35)42-44-41(28-14-5-2-6-15-28)45-43(46-42)34-18-10-20-37-39(34)33-24-21-27-13-7-8-16-31(27)40(33)48-37/h1-25H/i7D,10D,13D,18D,21D,24D
InChIKeyFDOZVNXTKJYHJW-XUXCLFNVSA-N
XLogP11.96
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-(3,5-diphenylphenyl)-4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171430819
2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171430889
2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171431027
2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine
CID 162504545
2-(7-naphtho[1,2-b][1]benzothiol-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741125
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-naphtho[1,2-b][1]benzothiol-7-yl-1,3,5-triazine
CID 162696771
2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769681
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-[9-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 168769768
2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 176773463
2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769902
2-phenyl-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797315
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798189

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The IUPAC name of 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (CID 171431099) is 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is [2H]c1cc2sc3c4ccc([2H])c([2H])c4c([2H])c([2H])c3c2c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c1[2H].
What is the InChIKey of 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The InChIKey is FDOZVNXTKJYHJW-XUXCLFNVSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-3-11-26(12-4-1)30-17-9-19-35-38(30)32-23-22-29(25-36(32)47-35)42-44-41(28-14-5-2-6-15-28)45-43(46-42)34-18-10-20-37-39(34)33-24-21-27-13-7-8-16-31(27)40(33)48-37/h1-25H/i7D,10D,13D,18D,21D,24D.
What are the key properties of 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine has a molecular weight of 637.80 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5,6,8,9-hexadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 171431099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).