2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C46H28N2OS — CID 134253007

IUPAC2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)c4)nc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C46H28N2OS/c1-2-12-29(13-3-1)30-14-9-18-34(27-30)43-42-39-21-5-7-25-41(39)50-46(42)48-45(47-43)35-19-10-16-32(28-35)31-15-8-17-33(26-31)36-22-11-23-38-37-20-4-6-24-40(37)49-44(36)38/h1-28H
InChIKeyKASYRINLDVMEPC-UHFFFAOYSA-N
MW656.81 g/mol
LogP13.08
Rot. Bonds5

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

2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 134253007) has the molecular formula C46H28N2OS and a molecular weight of 656.81 g/mol. Its IUPAC name is 2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID134253007
Molecular FormulaC46H28N2OS
Molecular Weight656.81 g/mol
Exact Mass656.19
IUPAC Name2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)c4)nc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C46H28N2OS/c1-2-12-29(13-3-1)30-14-9-18-34(27-30)43-42-39-21-5-7-25-41(39)50-46(42)48-45(47-43)35-19-10-16-32(28-35)31-15-8-17-33(26-31)36-22-11-23-38-37-20-4-6-24-40(37)49-44(36)38/h1-28H
InChIKeyKASYRINLDVMEPC-UHFFFAOYSA-N
XLogP13.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
2-(3-phenylphenyl)-4-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489964
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489969
2-phenyl-4-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-[3-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 157189714
4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489496
2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489620
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 161425869
1-dibenzofuran-4-yl-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157466605
2-dibenzofuran-4-yl-4-dibenzothiophen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 163883122
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 134253007) is 2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)c4)nc4sc5ccccc5c34)c2)cc1.
What is the InChIKey of 2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is KASYRINLDVMEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2OS/c1-2-12-29(13-3-1)30-14-9-18-34(27-30)43-42-39-21-5-7-25-41(39)50-46(42)48-45(47-43)35-19-10-16-32(28-35)31-15-8-17-33(26-31)36-22-11-23-38-37-20-4-6-24-40(37)49-44(36)38/h1-28H.
What are the key properties of 2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 656.81 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 134253007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).