2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine

C46H30N2S2 — CID 163731642

IUPAC2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine
SMILESC1=C(c2nc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)CC2Sc3ccccc3C2=C1
InChIInChI=1S/C46H30N2S2/c1-2-9-29(10-3-1)30-17-19-31(20-18-30)32-11-8-12-33(25-32)40-28-41(34-21-23-38-36-13-4-6-15-42(36)49-44(38)26-34)48-46(47-40)35-22-24-39-37-14-5-7-16-43(37)50-45(39)27-35/h1-26,28,45H,27H2
InChIKeyLABBMCOUKAFMAZ-UHFFFAOYSA-N
MW674.89 g/mol
LogP12.86
Rot. Bonds5

About 2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine

2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine (PubChem CID 163731642) has the molecular formula C46H30N2S2 and a molecular weight of 674.89 g/mol. Its IUPAC name is 2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine
PubChem CID163731642
Molecular FormulaC46H30N2S2
Molecular Weight674.89 g/mol
Exact Mass674.19
IUPAC Name2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine
SMILESC1=C(c2nc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)CC2Sc3ccccc3C2=C1
InChIInChI=1S/C46H30N2S2/c1-2-9-29(10-3-1)30-17-19-31(20-18-30)32-11-8-12-33(25-32)40-28-41(34-21-23-38-36-13-4-6-15-42(36)49-44(38)26-34)48-46(47-40)35-22-24-39-37-14-5-7-16-43(37)50-45(39)27-35/h1-26,28,45H,27H2
InChIKeyLABBMCOUKAFMAZ-UHFFFAOYSA-N
XLogP12.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
CID 153316115
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030

Frequently Asked Questions

What is the IUPAC name of 2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine?
The IUPAC name of 2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine (CID 163731642) is 2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine is C1=C(c2nc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)CC2Sc3ccccc3C2=C1.
What is the InChIKey of 2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine?
The InChIKey is LABBMCOUKAFMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S2/c1-2-9-29(10-3-1)30-17-19-31(20-18-30)32-11-8-12-33(25-32)40-28-41(34-21-23-38-36-13-4-6-15-42(36)49-44(38)26-34)48-46(47-40)35-22-24-39-37-14-5-7-16-43(37)50-45(39)27-35/h1-26,28,45H,27H2.
What are the key properties of 2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine?
2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine has a molecular weight of 674.89 g/mol, XLogP of 12.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4a-dihydrodibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-[3-(4-phenylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 163731642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).