4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine

C45H29N3S — CID 171585253

IUPAC4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccncc3)cc(-c3cc(-c4ccccc4-c4ccccc4)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C45H29N3S/c1-3-12-30(13-4-1)36-16-7-8-17-37(36)33-26-34(38-19-11-20-40-39-18-9-10-21-43(39)49-44(38)40)28-35(27-33)42-29-41(31-22-24-46-25-23-31)47-45(48-42)32-14-5-2-6-15-32/h1-29H
InChIKeyMDELAVJLSQHONV-UHFFFAOYSA-N
MW643.82 g/mol
LogP12.24
Rot. Bonds6

About 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine

4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine (PubChem CID 171585253) has the molecular formula C45H29N3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
PubChem CID171585253
Molecular FormulaC45H29N3S
Molecular Weight643.82 g/mol
Exact Mass643.21
IUPAC Name4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccncc3)cc(-c3cc(-c4ccccc4-c4ccccc4)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C45H29N3S/c1-3-12-30(13-4-1)36-16-7-8-17-37(36)33-26-34(38-19-11-20-40-39-18-9-10-21-43(39)49-44(38)40)28-35(27-33)42-29-41(31-22-24-46-25-23-31)47-45(48-42)32-14-5-2-6-15-32/h1-29H
InChIKeyMDELAVJLSQHONV-UHFFFAOYSA-N
XLogP12.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585375
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130263378
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-dibenzothiophen-4-yl-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 130262265
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 171583509
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130262627
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine (CID 171585253) is 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine is c1ccc(-c2nc(-c3ccncc3)cc(-c3cc(-c4ccccc4-c4ccccc4)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine?
The InChIKey is MDELAVJLSQHONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S/c1-3-12-30(13-4-1)36-16-7-8-17-37(36)33-26-34(38-19-11-20-40-39-18-9-10-21-43(39)49-44(38)40)28-35(27-33)42-29-41(31-22-24-46-25-23-31)47-45(48-42)32-14-5-2-6-15-32/h1-29H.
What are the key properties of 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine?
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine has a molecular weight of 643.82 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine is sourced from PubChem (CID 171585253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).