5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline

C47H29N3OS — CID 155018681

IUPAC5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(C2=NC(c3cccc4c3oc3ccccc34)=NC(c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)c4ccccc34)C2)cc1
InChIInChI=1S/C47H29N3OS/c1-2-13-28(14-3-1)39-27-40(49-47(48-39)38-22-12-21-35-32-17-8-10-23-41(32)51-45(35)38)31-25-26-34(30-16-5-4-15-29(30)31)43-33-18-6-7-19-36(33)46-44(50-43)37-20-9-11-24-42(37)52-46/h1-26,40H,27H2
InChIKeyAQSMYQUWDJCZET-UHFFFAOYSA-N
MW683.84 g/mol
LogP12.70
Rot. Bonds4

About 5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline

5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 155018681) has the molecular formula C47H29N3OS and a molecular weight of 683.84 g/mol. Its IUPAC name is 5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID155018681
Molecular FormulaC47H29N3OS
Molecular Weight683.84 g/mol
Exact Mass683.20
IUPAC Name5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(C2=NC(c3cccc4c3oc3ccccc34)=NC(c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)c4ccccc34)C2)cc1
InChIInChI=1S/C47H29N3OS/c1-2-13-28(14-3-1)39-27-40(49-47(48-39)38-22-12-21-35-32-17-8-10-23-41(32)51-45(35)38)31-25-26-34(30-16-5-4-15-29(30)31)43-33-18-6-7-19-36(33)46-44(50-43)37-20-9-11-24-42(37)52-46/h1-26,40H,27H2
InChIKeyAQSMYQUWDJCZET-UHFFFAOYSA-N
XLogP12.70
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-c]isoquinoline
CID 129134265
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978523
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163547300
5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline
CID 163761790
2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430
2-dibenzofuran-4-yl-4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 155077964
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
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-dibenzofuran-4-yl-4-naphtho[1,2-b][1]benzothiol-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163544939
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978377
2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092362

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline (CID 155018681) is 5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc(C2=NC(c3cccc4c3oc3ccccc34)=NC(c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)c4ccccc34)C2)cc1.
What is the InChIKey of 5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is AQSMYQUWDJCZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3OS/c1-2-13-28(14-3-1)39-27-40(49-47(48-39)38-22-12-21-35-32-17-8-10-23-41(32)51-45(35)38)31-25-26-34(30-16-5-4-15-29(30)31)43-33-18-6-7-19-36(33)46-44(50-43)37-20-9-11-24-42(37)52-46/h1-26,40H,27H2.
What are the key properties of 5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 683.84 g/mol, XLogP of 12.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-dibenzofuran-4-yl-6-phenyl-4,5-dihydropyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 155018681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).