2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C52H32N2OS — CID 177079241

IUPAC2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc3)c(-c3ccccc3)c(-c3ccc4oc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C52H32N2OS/c1-4-14-33(15-5-1)39-31-42(48(35-16-6-2-7-17-35)43(32-39)38-28-29-46-44(30-38)40-20-10-12-22-45(40)55-46)34-24-26-37(27-25-34)52-53-49(36-18-8-3-9-19-36)51-50(54-52)41-21-11-13-23-47(41)56-51/h1-32H
InChIKeyBPCPYBGYEOFCPE-UHFFFAOYSA-N
MW732.91 g/mol
LogP14.75
Rot. Bonds6

About 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177079241) has the molecular formula C52H32N2OS and a molecular weight of 732.91 g/mol. Its IUPAC name is 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177079241
Molecular FormulaC52H32N2OS
Molecular Weight732.91 g/mol
Exact Mass732.22
IUPAC Name2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc3)c(-c3ccccc3)c(-c3ccc4oc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C52H32N2OS/c1-4-14-33(15-5-1)39-31-42(48(35-16-6-2-7-17-35)43(32-39)38-28-29-46-44(30-38)40-20-10-12-22-45(40)55-46)34-24-26-37(27-25-34)52-53-49(36-18-8-3-9-19-36)51-50(54-52)41-21-11-13-23-47(41)56-51/h1-32H
InChIKeyBPCPYBGYEOFCPE-UHFFFAOYSA-N
XLogP14.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050497
2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978761
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149218724
2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978770
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152811481
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519420
2-[6-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978767
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519706
2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177079114
2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148816222
2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978263
4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 176818534

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 177079241) is 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc3)c(-c3ccccc3)c(-c3ccc4oc5ccccc5c4c3)c2)cc1.
What is the InChIKey of 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BPCPYBGYEOFCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2OS/c1-4-14-33(15-5-1)39-31-42(48(35-16-6-2-7-17-35)43(32-39)38-28-29-46-44(30-38)40-20-10-12-22-45(40)55-46)34-24-26-37(27-25-34)52-53-49(36-18-8-3-9-19-36)51-50(54-52)41-21-11-13-23-47(41)56-51/h1-32H.
What are the key properties of 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 732.91 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177079241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).