2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C61H39N5S — CID 174268135

IUPAC2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(-c4ccccc4-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C61H39N5S/c1-5-20-40(21-6-1)54-39-55(41-22-7-2-8-23-41)63-60(62-54)51-32-16-13-28-45(51)44-36-37-52(61-65-58(42-24-9-3-10-25-42)64-59(66-61)43-26-11-4-12-27-43)53(38-44)47-30-15-14-29-46(47)49-33-19-34-50-48-31-17-18-35-56(48)67-57(49)50/h1-39H
InChIKeyIKBPMVQJZCTGQN-UHFFFAOYSA-N
MW874.09 g/mol
LogP16.03
Rot. Bonds9

About 2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 174268135) has the molecular formula C61H39N5S and a molecular weight of 874.09 g/mol. Its IUPAC name is 2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID174268135
Molecular FormulaC61H39N5S
Molecular Weight874.09 g/mol
Exact Mass873.29
IUPAC Name2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(-c4ccccc4-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C61H39N5S/c1-5-20-40(21-6-1)54-39-55(41-22-7-2-8-23-41)63-60(62-54)51-32-16-13-28-45(51)44-36-37-52(61-65-58(42-24-9-3-10-25-42)64-59(66-61)43-26-11-4-12-27-43)53(38-44)47-30-15-14-29-46(47)49-33-19-34-50-48-31-17-18-35-56(48)67-57(49)50/h1-39H
InChIKeyIKBPMVQJZCTGQN-UHFFFAOYSA-N
XLogP16.03
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.09
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
2,4-di(dibenzothiophen-4-yl)-6-[4-phenyl-2-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 167349309
2-[4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164942648
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[2-(4-phenylnaphthalen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 155481250
2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 164737126
2-(4-dibenzothiophen-4-yl-3-phenylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163619693
4,6-di(dibenzothiophen-4-yl)-2-[4-phenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349703
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
2-[6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328999
2-dibenzothiophen-4-yl-4-[4-[4-[4-[3-[4-dibenzothiophen-4-yl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]-2-phenylphenyl]phenyl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 139442123

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 174268135) is 2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(-c4ccccc4-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is IKBPMVQJZCTGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N5S/c1-5-20-40(21-6-1)54-39-55(41-22-7-2-8-23-41)63-60(62-54)51-32-16-13-28-45(51)44-36-37-52(61-65-58(42-24-9-3-10-25-42)64-59(66-61)43-26-11-4-12-27-43)53(38-44)47-30-15-14-29-46(47)49-33-19-34-50-48-31-17-18-35-56(48)67-57(49)50/h1-39H.
What are the key properties of 2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 874.09 g/mol, XLogP of 16.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 174268135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).