4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine

C86H57N7OS3 — CID 157253251

IUPAC4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine
SMILESCc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2cccc3c2oc2ccccc23)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2ccncc2)cc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C35H24N2S.C29H18N2OS.C22H15N3S/c1-23-36-32(22-33(37-23)31-17-10-16-30-29-15-8-9-18-34(29)38-35(30)31)28-20-26(24-11-4-2-5-12-24)19-27(21-28)25-13-6-3-7-14-25;1-17-30-24(22-12-6-10-20-18-8-2-4-14-26(18)32-28(20)22)16-25(31-17)23-13-7-11-21-19-9-3-5-15-27(19)33-29(21)23;1-14-24-19(15-9-11-23-12-10-15)13-20(25-14)18-7-4-6-17-16-5-2-3-8-21(16)26-22(17)18/h2-22H,1H3;2-16H,1H3;2-13H,1H3
InChIKeyAWOSMQBMBBXRSS-UHFFFAOYSA-N
MW1300.65 g/mol
LogP24.09
Rot. Bonds8

About 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine

4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine (PubChem CID 157253251) has the molecular formula C86H57N7OS3 and a molecular weight of 1300.65 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine
PubChem CID157253251
Molecular FormulaC86H57N7OS3
Molecular Weight1300.65 g/mol
Exact Mass1299.38
IUPAC Name4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine
SMILESCc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2cccc3c2oc2ccccc23)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2ccncc2)cc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C35H24N2S.C29H18N2OS.C22H15N3S/c1-23-36-32(22-33(37-23)31-17-10-16-30-29-15-8-9-18-34(29)38-35(30)31)28-20-26(24-11-4-2-5-12-24)19-27(21-28)25-13-6-3-7-14-25;1-17-30-24(22-12-6-10-20-18-8-2-4-14-26(18)32-28(20)22)16-25(31-17)23-13-7-11-21-19-9-3-5-15-27(19)33-29(21)23;1-14-24-19(15-9-11-23-12-10-15)13-20(25-14)18-7-4-6-17-16-5-2-3-8-21(16)26-22(17)18/h2-22H,1H3;2-16H,1H3;2-13H,1H3
InChIKeyAWOSMQBMBBXRSS-UHFFFAOYSA-N
XLogP24.09
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.65
LogP ≤ 524.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine with MolForge

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Related Compounds

2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine
CID 138519473
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519725
4-Dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine
CID 138736622
2-[6-[4-(4-Tert-butylphenyl)-6-[8-[6-[4-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-6-phenyldibenzothiophen-4-yl]-1,3,5-triazin-2-yl]dibenzofuran-4-yl]quinazoline
CID 148308671
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 149135658
2-[8-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155049865
2-[6-[4-(4-Fluorophenyl)-5-phenylsulfanylpyrimidin-2-yl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 155050230
2,4-Diphenyl-6-[6-[5-phenylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]dibenzofuran-2-yl]-1,3,5-triazine
CID 155050358
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 155096700
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 155096713
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-1-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 155096731

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine?
The IUPAC name of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine (CID 157253251) is 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine is Cc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2cccc3c2oc2ccccc23)cc(-c2cccc3c2sc2ccccc23)n1.Cc1nc(-c2ccncc2)cc(-c2cccc3c2sc2ccccc23)n1.
What is the InChIKey of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine?
The InChIKey is AWOSMQBMBBXRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2S.C29H18N2OS.C22H15N3S/c1-23-36-32(22-33(37-23)31-17-10-16-30-29-15-8-9-18-34(29)38-35(30)31)28-20-26(24-11-4-2-5-12-24)19-27(21-28)25-13-6-3-7-14-25;1-17-30-24(22-12-6-10-20-18-8-2-4-14-26(18)32-28(20)22)16-25(31-17)23-13-7-11-21-19-9-3-5-15-27(19)33-29(21)23;1-14-24-19(15-9-11-23-12-10-15)13-20(25-14)18-7-4-6-17-16-5-2-3-8-21(16)26-22(17)18/h2-22H,1H3;2-16H,1H3;2-13H,1H3.
What are the key properties of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine?
4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine has a molecular weight of 1300.65 g/mol, XLogP of 24.09, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-methylpyrimidine;4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-2-methylpyrimidine;4-dibenzothiophen-4-yl-2-methyl-6-pyridin-4-ylpyrimidine is sourced from PubChem (CID 157253251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).