2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine

C43H26ClN3S — CID 168845137

IUPAC2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c([2H])c(-c3cccc(-c4nc(Cl)nc(-c5ccc6sc7cccc(-c8ccccc8)c7c6c5)n4)c3)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C43H26ClN3S/c44-43-46-41(32-16-7-15-30(24-32)31-21-20-29-14-8-17-34(36(29)25-31)27-10-3-1-4-11-27)45-42(47-43)33-22-23-38-37(26-33)40-35(18-9-19-39(40)48-38)28-12-5-2-6-13-28/h1-26H/i8D,14D,17D,20D,21D,25D
InChIKeyFXYOZRUQPGEFTK-ILJPVFJOSA-N
MW658.26 g/mol
LogP12.38
Rot. Bonds5

About 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine

2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine (PubChem CID 168845137) has the molecular formula C43H26ClN3S and a molecular weight of 658.26 g/mol. Its IUPAC name is 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine
PubChem CID168845137
Molecular FormulaC43H26ClN3S
Molecular Weight658.26 g/mol
Exact Mass657.19
IUPAC Name2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c([2H])c(-c3cccc(-c4nc(Cl)nc(-c5ccc6sc7cccc(-c8ccccc8)c7c6c5)n4)c3)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C43H26ClN3S/c44-43-46-41(32-16-7-15-30(24-32)31-21-20-29-14-8-17-34(36(29)25-31)27-10-3-1-4-11-27)45-42(47-43)33-22-23-38-37(26-33)40-35(18-9-19-39(40)48-38)28-12-5-2-6-13-28/h1-26H/i8D,14D,17D,20D,21D,25D
InChIKeyFXYOZRUQPGEFTK-ILJPVFJOSA-N
XLogP12.38
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.26
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 171414884
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155762425
2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845129
2,4-diphenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[4-[4-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 159903091
2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzothiol-9-yl)phenyl]-4-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 171430881
2-[8-[3-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-[4-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-[4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 159114828
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 171731289
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-[8-(3,4-diphenylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134198722
2,4-diphenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946773

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine (CID 168845137) is 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine is [2H]c1c([2H])c(-c2ccccc2)c2c([2H])c(-c3cccc(-c4nc(Cl)nc(-c5ccc6sc7cccc(-c8ccccc8)c7c6c5)n4)c3)c([2H])c([2H])c2c1[2H].
What is the InChIKey of 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine?
The InChIKey is FXYOZRUQPGEFTK-ILJPVFJOSA-N. The full InChI is InChI=1S/C43H26ClN3S/c44-43-46-41(32-16-7-15-30(24-32)31-21-20-29-14-8-17-34(36(29)25-31)27-10-3-1-4-11-27)45-42(47-43)33-22-23-38-37(26-33)40-35(18-9-19-39(40)48-38)28-12-5-2-6-13-28/h1-26H/i8D,14D,17D,20D,21D,25D.
What are the key properties of 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine?
2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine has a molecular weight of 658.26 g/mol, XLogP of 12.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 168845137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).