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

C43H25N3S — CID 130262666

IUPAC4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)n3)cc2)c1
InChIInChI=1S/C43H25N3S/c1-2-9-31-30(8-1)34-11-5-12-35-32(19-20-36(31)42(34)35)39-24-38(28-18-21-41-37(23-28)33-10-3-4-13-40(33)47-41)45-43(46-39)27-16-14-26(15-17-27)29-7-6-22-44-25-29/h1-25H
InChIKeySIQYVRQNNKNPTM-UHFFFAOYSA-N
MW615.76 g/mol
LogP11.71
Rot. Bonds4

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

4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130262666) has the molecular formula C43H25N3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130262666
Molecular FormulaC43H25N3S
Molecular Weight615.76 g/mol
Exact Mass615.18
IUPAC Name4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)n3)cc2)c1
InChIInChI=1S/C43H25N3S/c1-2-9-31-30(8-1)34-11-5-12-35-32(19-20-36(31)42(34)35)39-24-38(28-18-21-41-37(23-28)33-10-3-4-13-40(33)47-41)45-43(46-39)27-16-14-26(15-17-27)29-7-6-22-44-25-29/h1-25H
InChIKeySIQYVRQNNKNPTM-UHFFFAOYSA-N
XLogP11.71
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 ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoranthen-3-yl-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264413
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
4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263532
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(2-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 171582612
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
4-(4-fluoranthen-3-ylphenyl)-2-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130265025
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264228
4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262306
4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262677
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
CID 145088979
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465763

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 130262666) is 4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)n3)cc2)c1.
What is the InChIKey of 4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is SIQYVRQNNKNPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S/c1-2-9-31-30(8-1)34-11-5-12-35-32(19-20-36(31)42(34)35)39-24-38(28-18-21-41-37(23-28)33-10-3-4-13-40(33)47-41)45-43(46-39)27-16-14-26(15-17-27)29-7-6-22-44-25-29/h1-25H.
What are the key properties of 4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine?
4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 615.76 g/mol, XLogP of 11.71, 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-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130262666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).