2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine

C31H18ClN3S — CID 177278909

IUPAC2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4nc(Cl)nc(-c5ccc6ccc(-c7ccccc7)cc6c5)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C31H18ClN3S/c32-31-34-29(22-13-11-20-10-12-21(16-24(20)17-22)19-6-2-1-3-7-19)33-30(35-31)23-14-15-26-25-8-4-5-9-27(25)36-28(26)18-23/h1-18H/i4D,5D,8D,9D,14D,15D,18D
InChIKeyGPGFOZGGRTWIRA-LSDCVDJYSA-N
MW507.07 g/mol
LogP9.05
Rot. Bonds3

About 2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine

2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine (PubChem CID 177278909) has the molecular formula C31H18ClN3S and a molecular weight of 507.07 g/mol. Its IUPAC name is 2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
PubChem CID177278909
Molecular FormulaC31H18ClN3S
Molecular Weight507.07 g/mol
Exact Mass506.13
IUPAC Name2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4nc(Cl)nc(-c5ccc6ccc(-c7ccccc7)cc6c5)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C31H18ClN3S/c32-31-34-29(22-13-11-20-10-12-21(16-24(20)17-22)19-6-2-1-3-7-19)33-30(35-31)23-14-15-26-25-8-4-5-9-27(25)36-28(26)18-23/h1-18H/i4D,5D,8D,9D,14D,15D,18D
InChIKeyGPGFOZGGRTWIRA-LSDCVDJYSA-N
XLogP9.05
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748941
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509598
2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749079
2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168749051
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
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-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 167454968
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280077
2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107312
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107415
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-chloro-4-naphthalen-2-yl-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 171731211

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine (CID 177278909) is 2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4nc(Cl)nc(-c5ccc6ccc(-c7ccccc7)cc6c5)n4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine?
The InChIKey is GPGFOZGGRTWIRA-LSDCVDJYSA-N. The full InChI is InChI=1S/C31H18ClN3S/c32-31-34-29(22-13-11-20-10-12-21(16-24(20)17-22)19-6-2-1-3-7-19)33-30(35-31)23-14-15-26-25-8-4-5-9-27(25)36-28(26)18-23/h1-18H/i4D,5D,8D,9D,14D,15D,18D.
What are the key properties of 2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine?
2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine has a molecular weight of 507.07 g/mol, XLogP of 9.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 177278909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).