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

C44H26N2OS — CID 170092022

IUPAC4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)c5sc6ccccc6c5n4)c4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C44H26N2OS/c1-2-10-27(11-3-1)29-18-21-30(22-19-29)33-24-25-36(39-34-14-6-8-16-37(34)47-42(33)39)44-45-40(32-23-20-28-12-4-5-13-31(28)26-32)43-41(46-44)35-15-7-9-17-38(35)48-43/h1-26H
InChIKeyGMOQBQOUFPUJSK-UHFFFAOYSA-N
MW630.77 g/mol
LogP12.57
Rot. Bonds4

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

4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170092022) has the molecular formula C44H26N2OS and a molecular weight of 630.77 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170092022
Molecular FormulaC44H26N2OS
Molecular Weight630.77 g/mol
Exact Mass630.18
IUPAC Name4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)c5sc6ccccc6c5n4)c4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C44H26N2OS/c1-2-10-27(11-3-1)29-18-21-30(22-19-29)33-24-25-36(39-34-14-6-8-16-37(34)47-42(33)39)44-45-40(32-23-20-28-12-4-5-13-31(28)26-32)43-41(46-44)35-15-7-9-17-38(35)48-43/h1-26H
InChIKeyGMOQBQOUFPUJSK-UHFFFAOYSA-N
XLogP12.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-naphthalen-2-yl-2-[4-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166975067
4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092018
2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092362
2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170092017
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091950
4-(4-naphthalen-2-ylphenyl)-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048817
2-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 169048792
4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 166975746
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156558162
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 170092022) is 4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)c5sc6ccccc6c5n4)c4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of 4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GMOQBQOUFPUJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS/c1-2-10-27(11-3-1)29-18-21-30(22-19-29)33-24-25-36(39-34-14-6-8-16-37(34)47-42(33)39)44-45-40(32-23-20-28-12-4-5-13-31(28)26-32)43-41(46-44)35-15-7-9-17-38(35)48-43/h1-26H.
What are the key properties of 4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 630.77 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170092022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).