4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine

C43H27N3S — CID 171585375

IUPAC4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccncc3)cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-2-11-30(12-3-1)43-45-39(29-20-22-44-23-21-29)27-40(46-43)33-25-31(35-16-8-13-28-10-4-5-14-34(28)35)24-32(26-33)36-17-9-18-38-37-15-6-7-19-41(37)47-42(36)38/h1-27H
InChIKeyPIMCINXNZGDQIQ-UHFFFAOYSA-N
MW617.78 g/mol
LogP11.73
Rot. Bonds5

About 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine

4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine (PubChem CID 171585375) has the molecular formula C43H27N3S and a molecular weight of 617.78 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
PubChem CID171585375
Molecular FormulaC43H27N3S
Molecular Weight617.78 g/mol
Exact Mass617.19
IUPAC Name4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccncc3)cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-2-11-30(12-3-1)43-45-39(29-20-22-44-23-21-29)27-40(46-43)33-25-31(35-16-8-13-28-10-4-5-14-34(28)35)24-32(26-33)36-17-9-18-38-37-15-6-7-19-41(37)47-42(36)38/h1-27H
InChIKeyPIMCINXNZGDQIQ-UHFFFAOYSA-N
XLogP11.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130262136
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-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130262627
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 130262585

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine (CID 171585375) is 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine is c1ccc(-c2nc(-c3ccncc3)cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine?
The InChIKey is PIMCINXNZGDQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S/c1-2-11-30(12-3-1)43-45-39(29-20-22-44-23-21-29)27-40(46-43)33-25-31(35-16-8-13-28-10-4-5-14-34(28)35)24-32(26-33)36-17-9-18-38-37-15-6-7-19-41(37)47-42(36)38/h1-27H.
What are the key properties of 4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine?
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine has a molecular weight of 617.78 g/mol, XLogP of 11.73, 5 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-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine is sourced from PubChem (CID 171585375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).