4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

C49H29N5OS — CID 155050497

IUPAC4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cc45)n3)cc2)cc1
InChIInChI=1S/C49H29N5OS/c1-4-12-30(13-5-1)31-20-22-34(23-21-31)47-52-46(33-16-8-3-9-17-33)53-49(54-47)36-24-26-37-39-28-35(25-27-40(39)55-41(37)29-36)48-50-43(32-14-6-2-7-15-32)45-44(51-48)38-18-10-11-19-42(38)56-45/h1-29H
InChIKeyDVPPDZHHNPKFLP-UHFFFAOYSA-N
MW735.87 g/mol
LogP12.93
Rot. Bonds6

About 4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155050497) has the molecular formula C49H29N5OS and a molecular weight of 735.87 g/mol. Its IUPAC name is 4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155050497
Molecular FormulaC49H29N5OS
Molecular Weight735.87 g/mol
Exact Mass735.21
IUPAC Name4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cc45)n3)cc2)cc1
InChIInChI=1S/C49H29N5OS/c1-4-12-30(13-5-1)31-20-22-34(23-21-31)47-52-46(33-16-8-3-9-17-33)53-49(54-47)36-24-26-37-39-28-35(25-27-40(39)55-41(37)29-36)48-50-43(32-14-6-2-7-15-32)45-44(51-48)38-18-10-11-19-42(38)56-45/h1-29H
InChIKeyDVPPDZHHNPKFLP-UHFFFAOYSA-N
XLogP12.93
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.87
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978555
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
4-dibenzofuran-2-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519709
4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152851071
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-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177079241
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-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
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-[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-[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
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;9-[4-phenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1,3,5-triazin-2-yl]carbazole
CID 159968562

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 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) is 4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cc45)n3)cc2)cc1.
What is the InChIKey of 4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is DVPPDZHHNPKFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS/c1-4-12-30(13-5-1)31-20-22-34(23-21-31)47-52-46(33-16-8-3-9-17-33)53-49(54-47)36-24-26-37-39-28-35(25-27-40(39)55-41(37)29-36)48-50-43(32-14-6-2-7-15-32)45-44(51-48)38-18-10-11-19-42(38)56-45/h1-29H.
What are the key properties of 4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 735.87 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155050497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).