2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine

C49H31N5S — CID 153316115

IUPAC2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)n3)n2)cc1
InChIInChI=1S/C49H31N5S/c1-5-15-32(16-6-1)40-30-41(33-17-7-2-8-18-33)52-48(51-40)44-27-37(36-25-26-39-38-23-13-14-24-46(38)55-47(39)29-36)28-45(50-44)49-53-42(34-19-9-3-10-20-34)31-43(54-49)35-21-11-4-12-22-35/h1-31H
InChIKeyPZWJSBMVDYVQQL-UHFFFAOYSA-N
MW721.89 g/mol
LogP12.70
Rot. Bonds7

About 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine

2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine (PubChem CID 153316115) has the molecular formula C49H31N5S and a molecular weight of 721.89 g/mol. Its IUPAC name is 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
PubChem CID153316115
Molecular FormulaC49H31N5S
Molecular Weight721.89 g/mol
Exact Mass721.23
IUPAC Name2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)n3)n2)cc1
InChIInChI=1S/C49H31N5S/c1-5-15-32(16-6-1)40-30-41(33-17-7-2-8-18-33)52-48(51-40)44-27-37(36-25-26-39-38-23-13-14-24-46(38)55-47(39)29-36)28-45(50-44)49-53-42(34-19-9-3-10-20-34)31-43(54-49)35-21-11-4-12-22-35/h1-31H
InChIKeyPZWJSBMVDYVQQL-UHFFFAOYSA-N
XLogP12.70
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine with MolForge

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Related Compounds

4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 171584218
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155328614

Frequently Asked Questions

What is the IUPAC name of 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine (CID 153316115) is 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)n3)n2)cc1.
What is the InChIKey of 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine?
The InChIKey is PZWJSBMVDYVQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5S/c1-5-15-32(16-6-1)40-30-41(33-17-7-2-8-18-33)52-48(51-40)44-27-37(36-25-26-39-38-23-13-14-24-46(38)55-47(39)29-36)28-45(50-44)49-53-42(34-19-9-3-10-20-34)31-43(54-49)35-21-11-4-12-22-35/h1-31H.
What are the key properties of 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine?
2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine has a molecular weight of 721.89 g/mol, XLogP of 12.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 153316115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).