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

C43H27N5S — CID 142453320

IUPAC2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4sc5ccccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C43H27N5S/c1-5-15-28(16-6-1)35-27-36(45-40(44-35)29-17-7-2-8-18-29)34-25-32(26-38-39(34)33-23-13-14-24-37(33)49-38)43-47-41(30-19-9-3-10-20-30)46-42(48-43)31-21-11-4-12-22-31/h1-27H
InChIKeyGRRYPLYWXVDONP-UHFFFAOYSA-N
MW645.79 g/mol
LogP11.03
Rot. Bonds6

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

2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 142453320) has the molecular formula C43H27N5S and a molecular weight of 645.79 g/mol. Its IUPAC name is 2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID142453320
Molecular FormulaC43H27N5S
Molecular Weight645.79 g/mol
Exact Mass645.20
IUPAC Name2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4sc5ccccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C43H27N5S/c1-5-15-28(16-6-1)35-27-36(45-40(44-35)29-17-7-2-8-18-29)34-25-32(26-38-39(34)33-23-13-14-24-37(33)49-38)43-47-41(30-19-9-3-10-20-30)46-42(48-43)31-21-11-4-12-22-31/h1-27H
InChIKeyGRRYPLYWXVDONP-UHFFFAOYSA-N
XLogP11.03
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine
CID 142453376
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328928
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174328600
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-naphthalen-2-yl-4-(1-naphthalen-2-yldibenzothiophen-3-yl)-6-(4-naphthalen-2-ylphenyl)pyrimidine
CID 174328840
2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557
2,4-diphenyl-6-[9-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 170199264
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 174328334
2-[1-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-yl]-4,6-diphenylpyrimidine;2-[1-(9,9-diphenylfluoren-3-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 163618386

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine (CID 142453320) is 2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4sc5ccccc5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is GRRYPLYWXVDONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5S/c1-5-15-28(16-6-1)35-27-36(45-40(44-35)29-17-7-2-8-18-29)34-25-32(26-38-39(34)33-23-13-14-24-37(33)49-38)43-47-41(30-19-9-3-10-20-30)46-42(48-43)31-21-11-4-12-22-31/h1-27H.
What are the key properties of 2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine?
2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 645.79 g/mol, XLogP of 11.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 142453320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).