2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile

C115H71N11OS — CID 158928340

IUPAC2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-c4ccccn4)cc3)c2)nc1-c1ccccc1.N#Cc1c(-c2ccccc2)nc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1-c1ccccc1.N#Cc1c(-c2ccccc2)nc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)nc1-c1ccccc1
InChIInChI=1S/C45H29N5.C35H21N3O.C35H21N3S/c46-30-40-43(35-11-3-1-4-12-35)49-45(50-44(40)36-13-5-2-6-14-36)39-28-37(31-17-21-33(22-18-31)41-15-7-9-25-47-41)27-38(29-39)32-19-23-34(24-20-32)42-16-8-10-26-48-42;2*36-22-30-32(24-10-3-1-4-11-24)37-35(38-33(30)25-12-5-2-6-13-25)26-20-18-23(19-21-26)27-15-9-16-29-28-14-7-8-17-31(28)39-34(27)29/h1-29H;2*1-21H
InChIKeyJISMPMOQLFPGKQ-UHFFFAOYSA-N
MW1654.98 g/mol
LogP29.11
Rot. Bonds15

About 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile

2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 158928340) has the molecular formula C115H71N11OS and a molecular weight of 1654.98 g/mol. Its IUPAC name is 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID158928340
Molecular FormulaC115H71N11OS
Molecular Weight1654.98 g/mol
Exact Mass1653.56
IUPAC Name2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-c4ccccn4)cc3)c2)nc1-c1ccccc1.N#Cc1c(-c2ccccc2)nc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1-c1ccccc1.N#Cc1c(-c2ccccc2)nc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)nc1-c1ccccc1
InChIInChI=1S/C45H29N5.C35H21N3O.C35H21N3S/c46-30-40-43(35-11-3-1-4-12-35)49-45(50-44(40)36-13-5-2-6-14-36)39-28-37(31-17-21-33(22-18-31)41-15-7-9-25-47-41)27-38(29-39)32-19-23-34(24-20-32)42-16-8-10-26-48-42;2*36-22-30-32(24-10-3-1-4-11-24)37-35(38-33(30)25-12-5-2-6-13-25)26-20-18-23(19-21-26)27-15-9-16-29-28-14-7-8-17-31(28)39-34(27)29/h1-29H;2*1-21H
InChIKeyJISMPMOQLFPGKQ-UHFFFAOYSA-N
XLogP29.11
TPSA187.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001654.98
LogP ≤ 529.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-[3,5-Di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262098
2-[3,5-Di(dibenzofuran-2-yl)phenyl]-4-(4-fluorophenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263321
4-[3,5-Di(dibenzofuran-2-yl)phenyl]-2-(4-fluorophenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263391
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
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-1-yl)-6-(7-pyridin-3-yldibenzothiophen-2-yl)-1,3,5-triazine
CID 147710318
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile (CID 158928340) is 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-c4ccccn4)cc3)c2)nc1-c1ccccc1.N#Cc1c(-c2ccccc2)nc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1-c1ccccc1.N#Cc1c(-c2ccccc2)nc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)nc1-c1ccccc1.
What is the InChIKey of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is JISMPMOQLFPGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5.C35H21N3O.C35H21N3S/c46-30-40-43(35-11-3-1-4-12-35)49-45(50-44(40)36-13-5-2-6-14-36)39-28-37(31-17-21-33(22-18-31)41-15-7-9-25-47-41)27-38(29-39)32-19-23-34(24-20-32)42-16-8-10-26-48-42;2*36-22-30-32(24-10-3-1-4-11-24)37-35(38-33(30)25-12-5-2-6-13-25)26-20-18-23(19-21-26)27-15-9-16-29-28-14-7-8-17-31(28)39-34(27)29/h1-29H;2*1-21H.
What are the key properties of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile?
2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 1654.98 g/mol, XLogP of 29.11, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 158928340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).