4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine

C41H25N3S — CID 130262306

IUPAC4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)cc(-c4cc5ccccc5c5ccccc45)n3)c2)c1
InChIInChI=1S/C41H25N3S/c1-2-13-31-27(9-1)22-35(33-15-4-3-14-32(31)33)38-24-37(28-18-19-40-36(23-28)34-16-5-6-17-39(34)45-40)43-41(44-38)29-11-7-10-26(21-29)30-12-8-20-42-25-30/h1-25H
InChIKeyDSZZOMQWKIHMNT-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.21
Rot. Bonds4

About 4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine

4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130262306) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130262306
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)cc(-c4cc5ccccc5c5ccccc45)n3)c2)c1
InChIInChI=1S/C41H25N3S/c1-2-13-31-27(9-1)22-35(33-15-4-3-14-32(31)33)38-24-37(28-18-19-40-36(23-28)34-16-5-6-17-39(34)45-40)43-41(44-38)29-11-7-10-26(21-29)30-12-8-20-42-25-30/h1-25H
InChIKeyDSZZOMQWKIHMNT-UHFFFAOYSA-N
XLogP11.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 511.21
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-(4-dibenzothiophen-2-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263415
4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263541
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-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262033
4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263532
4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262666
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
CID 145088979
4-(3-bromo-5-pyridin-3-ylphenyl)-6-dibenzothiophen-2-yl-2-phenylpyrimidine
CID 149414750
4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 159291007
4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130263265
2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 135189619

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine (CID 130262306) is 4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)cc(-c4cc5ccccc5c5ccccc45)n3)c2)c1.
What is the InChIKey of 4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is DSZZOMQWKIHMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-2-13-31-27(9-1)22-35(33-15-4-3-14-32(31)33)38-24-37(28-18-19-40-36(23-28)34-16-5-6-17-39(34)45-40)43-41(44-38)29-11-7-10-26(21-29)30-12-8-20-42-25-30/h1-25H.
What are the key properties of 4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 591.74 g/mol, XLogP of 11.21, 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-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130262306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).