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

C43H27N3S — CID 172509598

IUPAC2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7ccc(-c8ccccc8)cc67)n5)cc4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C43H27N3S/c1-3-10-28(11-4-1)33-23-20-30-14-9-16-37(38(30)26-33)43-45-41(31-12-5-2-6-13-31)44-42(46-43)32-21-18-29(19-22-32)34-24-25-36-35-15-7-8-17-39(35)47-40(36)27-34/h1-27H/i7D,8D,15D,17D,24D,25D,27D
InChIKeyNPBVDGAKZNJDNA-PJZFJBDBSA-N
MW624.82 g/mol
LogP11.73
Rot. Bonds5

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

2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 172509598) has the molecular formula C43H27N3S and a molecular weight of 624.82 g/mol. Its IUPAC name is 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine
PubChem CID172509598
Molecular FormulaC43H27N3S
Molecular Weight624.82 g/mol
Exact Mass624.24
IUPAC Name2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7ccc(-c8ccccc8)cc67)n5)cc4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C43H27N3S/c1-3-10-28(11-4-1)33-23-20-30-14-9-16-37(38(30)26-33)43-45-41(31-12-5-2-6-13-31)44-42(46-43)32-21-18-29(19-22-32)34-24-25-36-35-15-7-8-17-39(35)47-40(36)27-34/h1-27H/i7D,8D,15D,17D,24D,25D,27D
InChIKeyNPBVDGAKZNJDNA-PJZFJBDBSA-N
XLogP11.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 511.73
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-(1,3,4,6,7,8,9-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-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 177278909
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-(1,2,3,6,7,8,9-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-(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-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107069
1,2,3,4,5,7,8-heptadeuterio-9-[5-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177292533
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-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107402
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine?
The IUPAC name of 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) is 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7ccc(-c8ccccc8)cc67)n5)cc4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine?
The InChIKey is NPBVDGAKZNJDNA-PJZFJBDBSA-N. The full InChI is InChI=1S/C43H27N3S/c1-3-10-28(11-4-1)33-23-20-30-14-9-16-37(38(30)26-33)43-45-41(31-12-5-2-6-13-31)44-42(46-43)32-21-18-29(19-22-32)34-24-25-36-35-15-7-8-17-39(35)47-40(36)27-34/h1-27H/i7D,8D,15D,17D,24D,25D,27D.
What are the key properties of 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine?
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 624.82 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 172509598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).