2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

C49H29N5OS — CID 148816222

IUPAC2-phenyl-4-[9-[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(-c4cccc5oc6ccc(-c7nc(-c8ccccc8)nc8c7sc7ccccc78)cc6c45)n3)cc2)cc1
InChIInChI=1S/C49H29N5OS/c1-4-13-30(14-5-1)31-23-25-34(26-24-31)48-52-47(33-17-8-3-9-18-33)53-49(54-48)37-20-12-21-40-42(37)38-29-35(27-28-39(38)55-40)43-45-44(36-19-10-11-22-41(36)56-45)51-46(50-43)32-15-6-2-7-16-32/h1-29H
InChIKeyOQWQIGCTPDTQOS-UHFFFAOYSA-N
MW735.87 g/mol
LogP12.93
Rot. Bonds6

About 2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 148816222) has the molecular formula C49H29N5OS and a molecular weight of 735.87 g/mol. Its IUPAC name is 2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID148816222
Molecular FormulaC49H29N5OS
Molecular Weight735.87 g/mol
Exact Mass735.21
IUPAC Name2-phenyl-4-[9-[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(-c4cccc5oc6ccc(-c7nc(-c8ccccc8)nc8c7sc7ccccc78)cc6c45)n3)cc2)cc1
InChIInChI=1S/C49H29N5OS/c1-4-13-30(14-5-1)31-23-25-34(26-24-31)48-52-47(33-17-8-3-9-18-33)53-49(54-48)37-20-12-21-40-42(37)38-29-35(27-28-39(38)55-40)43-45-44(36-19-10-11-22-41(36)56-45)51-46(50-43)32-15-6-2-7-16-32/h1-29H
InChIKeyOQWQIGCTPDTQOS-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

Analyze 2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

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
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
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-[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-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
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
4-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 160849597
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 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) is 2-phenyl-4-[9-[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 2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-[9-[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(-c4cccc5oc6ccc(-c7nc(-c8ccccc8)nc8c7sc7ccccc78)cc6c45)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is OQWQIGCTPDTQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS/c1-4-13-30(14-5-1)31-23-25-34(26-24-31)48-52-47(33-17-8-3-9-18-33)53-49(54-48)37-20-12-21-40-42(37)38-29-35(27-28-39(38)55-40)43-45-44(36-19-10-11-22-41(36)56-45)51-46(50-43)32-15-6-2-7-16-32/h1-29H.
What are the key properties of 2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
2-phenyl-4-[9-[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 2-phenyl-4-[9-[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 148816222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).