2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine

C57H35N3S — CID 170691045

IUPAC2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C57H35N3S/c1-2-13-38(14-3-1)55-58-56(45-27-28-52-51-18-8-9-20-53(51)61-54(52)35-45)60-57(59-55)48-33-46(32-47(34-48)50-19-10-16-37-12-6-7-17-49(37)50)44-26-25-42-30-41(23-24-43(42)31-44)40-22-21-36-11-4-5-15-39(36)29-40/h1-35H/i6D,7D,10D,12D,16D,17D,19D
InChIKeyATPSERHQTQSKKL-INPNHPBKSA-N
MW801.04 g/mol
LogP15.70
Rot. Bonds6

About 2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 170691045) has the molecular formula C57H35N3S and a molecular weight of 801.04 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID170691045
Molecular FormulaC57H35N3S
Molecular Weight801.04 g/mol
Exact Mass800.30
IUPAC Name2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C57H35N3S/c1-2-13-38(14-3-1)55-58-56(45-27-28-52-51-18-8-9-20-53(51)61-54(52)35-45)60-57(59-55)48-33-46(32-47(34-48)50-19-10-16-37-12-6-7-17-49(37)50)44-26-25-42-30-41(23-24-43(42)31-44)40-22-21-36-11-4-5-15-39(36)29-40/h1-35H/i6D,7D,10D,12D,16D,17D,19D
InChIKeyATPSERHQTQSKKL-INPNHPBKSA-N
XLogP15.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.04
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 170691076
2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170691032
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 162504462
2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 169039958
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-ylphenyl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845041
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-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176587942
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310
2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
2-dibenzothiophen-3-yl-4-[3-(8-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168845077
2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 138659637
2-(3-dibenzofuran-4-yl-5-dibenzothiophen-3-ylphenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 163806979

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 170691045) is 2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(-c3cc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is ATPSERHQTQSKKL-INPNHPBKSA-N. The full InChI is InChI=1S/C57H35N3S/c1-2-13-38(14-3-1)55-58-56(45-27-28-52-51-18-8-9-20-53(51)61-54(52)35-45)60-57(59-55)48-33-46(32-47(34-48)50-19-10-16-37-12-6-7-17-49(37)50)44-26-25-42-30-41(23-24-43(42)31-44)40-22-21-36-11-4-5-15-39(36)29-40/h1-35H/i6D,7D,10D,12D,16D,17D,19D.
What are the key properties of 2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 801.04 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170691045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).