2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C55H35N5S — CID 155328614

IUPAC2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc45)cc3)n2)cc1
InChIInChI=1S/C55H35N5S/c1-5-13-38(14-6-1)48-35-49(39-15-7-2-8-16-39)57-52(56-48)42-25-23-37(24-26-42)45-29-31-46-47-33-44(30-32-50(47)61-51(46)34-45)36-21-27-43(28-22-36)55-59-53(40-17-9-3-10-18-40)58-54(60-55)41-19-11-4-12-20-41/h1-35H
InChIKeyDOIHNFCWILOJFD-UHFFFAOYSA-N
MW797.99 g/mol
LogP14.37
Rot. Bonds8

About 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155328614) has the molecular formula C55H35N5S and a molecular weight of 797.99 g/mol. Its IUPAC name is 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155328614
Molecular FormulaC55H35N5S
Molecular Weight797.99 g/mol
Exact Mass797.26
IUPAC Name2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc45)cc3)n2)cc1
InChIInChI=1S/C55H35N5S/c1-5-13-38(14-6-1)48-35-49(39-15-7-2-8-16-39)57-52(56-48)42-25-23-37(24-26-42)45-29-31-46-47-33-44(30-32-50(47)61-51(46)34-45)36-21-27-43(28-22-36)55-59-53(40-17-9-3-10-18-40)58-54(60-55)41-19-11-4-12-20-41/h1-35H
InChIKeyDOIHNFCWILOJFD-UHFFFAOYSA-N
XLogP14.37
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.99
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine
CID 155328901
2,4-diphenyl-6-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 166952615
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 155049982
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155329014
2,4-diphenyl-6-[8-[4-(4-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 149451405
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 169059274
2,4-diphenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 154624619

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 155328614) is 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc45)cc3)n2)cc1.
What is the InChIKey of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is DOIHNFCWILOJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N5S/c1-5-13-38(14-6-1)48-35-49(39-15-7-2-8-16-39)57-52(56-48)42-25-23-37(24-26-42)45-29-31-46-47-33-44(30-32-50(47)61-51(46)34-45)36-21-27-43(28-22-36)55-59-53(40-17-9-3-10-18-40)58-54(60-55)41-19-11-4-12-20-41/h1-35H.
What are the key properties of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 797.99 g/mol, XLogP of 14.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155328614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).