4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine

C43H25N3S — CID 130263541

IUPAC4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5ccc6cccc7ccc4c5c67)n3)c2)c1
InChIInChI=1S/C43H25N3S/c1-2-12-39-34(11-1)36-23-30(17-20-40(36)47-39)37-24-38(46-43(45-37)31-9-4-8-29(22-31)32-10-5-21-44-25-32)33-18-15-28-14-13-26-6-3-7-27-16-19-35(33)42(28)41(26)27/h1-25H
InChIKeySXURDJMURCUBTN-UHFFFAOYSA-N
MW615.76 g/mol
LogP11.80
Rot. Bonds4

About 4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine

4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263541) has the molecular formula C43H25N3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263541
Molecular FormulaC43H25N3S
Molecular Weight615.76 g/mol
Exact Mass615.18
IUPAC Name4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5ccc6cccc7ccc4c5c67)n3)c2)c1
InChIInChI=1S/C43H25N3S/c1-2-12-39-34(11-1)36-23-30(17-20-40(36)47-39)37-24-38(46-43(45-37)31-9-4-8-29(22-31)32-10-5-21-44-25-32)33-18-15-28-14-13-26-6-3-7-27-16-19-35(33)42(28)41(26)27/h1-25H
InChIKeySXURDJMURCUBTN-UHFFFAOYSA-N
XLogP11.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262306
4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262666
4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine
CID 130271332
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263415
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263532
4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262033
2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 118314046
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
CID 145088979
4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264766

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine (CID 130263541) is 4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5ccc6cccc7ccc4c5c67)n3)c2)c1.
What is the InChIKey of 4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is SXURDJMURCUBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S/c1-2-12-39-34(11-1)36-23-30(17-20-40(36)47-39)37-24-38(46-43(45-37)31-9-4-8-29(22-31)32-10-5-21-44-25-32)33-18-15-28-14-13-26-6-3-7-27-16-19-35(33)42(28)41(26)27/h1-25H.
What are the key properties of 4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 615.76 g/mol, XLogP of 11.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).