4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C54H34N2OS — CID 170092709

IUPAC4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(C4N=C(c5ccc6ccccc6c5)c5sc6ccccc6c5N4)c4c(c3)oc3cc(-c5ccc6ccccc6c5)ccc34)cc2)cc1
InChIInChI=1S/C54H34N2OS/c1-2-10-33(11-3-1)36-18-20-37(21-19-36)43-30-46(50-44-27-26-41(31-47(44)57-48(50)32-43)40-24-22-34-12-4-6-14-38(34)28-40)54-55-51(42-25-23-35-13-5-7-15-39(35)29-42)53-52(56-54)45-16-8-9-17-49(45)58-53/h1-32,54,56H
InChIKeyMYXHUEVJWKKOHC-UHFFFAOYSA-N
MW758.95 g/mol
LogP15.07
Rot. Bonds5

About 4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine

4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170092709) has the molecular formula C54H34N2OS and a molecular weight of 758.95 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170092709
Molecular FormulaC54H34N2OS
Molecular Weight758.95 g/mol
Exact Mass758.24
IUPAC Name4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(C4N=C(c5ccc6ccccc6c5)c5sc6ccccc6c5N4)c4c(c3)oc3cc(-c5ccc6ccccc6c5)ccc34)cc2)cc1
InChIInChI=1S/C54H34N2OS/c1-2-10-33(11-3-1)36-18-20-37(21-19-36)43-30-46(50-44-27-26-41(31-47(44)57-48(50)32-43)40-24-22-34-12-4-6-14-38(34)28-40)54-55-51(42-25-23-35-13-5-7-15-39(35)29-42)53-52(56-54)45-16-8-9-17-49(45)58-53/h1-32,54,56H
InChIKeyMYXHUEVJWKKOHC-UHFFFAOYSA-N
XLogP15.07
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 515.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 170092163
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
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-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129921
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazinane
CID 167029965
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-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 167029899
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166743486
2-dibenzothiophen-4-yl-6-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 167029654
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029289
2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-1,3,5-triazine
CID 167402174

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 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) is 4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3cc(C4N=C(c5ccc6ccccc6c5)c5sc6ccccc6c5N4)c4c(c3)oc3cc(-c5ccc6ccccc6c5)ccc34)cc2)cc1.
What is the InChIKey of 4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is MYXHUEVJWKKOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2OS/c1-2-10-33(11-3-1)36-18-20-37(21-19-36)43-30-46(50-44-27-26-41(31-47(44)57-48(50)32-43)40-24-22-34-12-4-6-14-38(34)28-40)54-55-51(42-25-23-35-13-5-7-15-39(35)29-42)53-52(56-54)45-16-8-9-17-49(45)58-53/h1-32,54,56H.
What are the key properties of 4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 758.95 g/mol, XLogP of 15.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170092709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).