2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C44H28N2OS — CID 170092163

IUPAC2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(C3=NC(c4cc(-c5ccc6ccccc6c5)cc5oc6ccccc6c45)Nc4c3sc3ccccc43)c2)cc1
InChIInChI=1S/C44H28N2OS/c1-2-11-27(12-3-1)30-15-10-16-32(24-30)41-43-42(35-18-7-9-20-39(35)48-43)46-44(45-41)36-25-33(31-22-21-28-13-4-5-14-29(28)23-31)26-38-40(36)34-17-6-8-19-37(34)47-38/h1-26,44,46H
InChIKeyPGAMPPTUSVLWBO-UHFFFAOYSA-N
MW632.79 g/mol
LogP12.25
Rot. Bonds4

About 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine

2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170092163) has the molecular formula C44H28N2OS and a molecular weight of 632.79 g/mol. Its IUPAC name is 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170092163
Molecular FormulaC44H28N2OS
Molecular Weight632.79 g/mol
Exact Mass632.19
IUPAC Name2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(C3=NC(c4cc(-c5ccc6ccccc6c5)cc5oc6ccccc6c45)Nc4c3sc3ccccc43)c2)cc1
InChIInChI=1S/C44H28N2OS/c1-2-11-27(12-3-1)30-15-10-16-32(24-30)41-43-42(35-18-7-9-20-39(35)48-43)46-44(45-41)36-25-33(31-22-21-28-13-4-5-14-29(28)23-31)26-38-40(36)34-17-6-8-19-37(34)47-38/h1-26,44,46H
InChIKeyPGAMPPTUSVLWBO-UHFFFAOYSA-N
XLogP12.25
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 170092709
2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 160912157
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazinane
CID 167029965
2,4-dinaphthalen-2-yl-6-[3-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 163627856
2-dibenzothiophen-1-yl-4-(3-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741653
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 170301891
2-dibenzothiophen-1-yl-4-(7-dibenzothiophen-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 170250309
4-[3-(4-naphthalen-2-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 156553938
2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine
CID 167029862
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 167029899
2-dibenzofuran-3-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazine;2-dibenzofuran-3-yl-4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine;2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 161083758

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 170092163) is 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(C3=NC(c4cc(-c5ccc6ccccc6c5)cc5oc6ccccc6c45)Nc4c3sc3ccccc43)c2)cc1.
What is the InChIKey of 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is PGAMPPTUSVLWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2OS/c1-2-11-27(12-3-1)30-15-10-16-32(24-30)41-43-42(35-18-7-9-20-39(35)48-43)46-44(45-41)36-25-33(31-22-21-28-13-4-5-14-29(28)23-31)26-38-40(36)34-17-6-8-19-37(34)47-38/h1-26,44,46H.
What are the key properties of 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 632.79 g/mol, XLogP of 12.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170092163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).