4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

C56H34N2OS — CID 129085984

IUPAC4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5cc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C56H34N2OS/c1-3-13-35(14-4-1)36-23-25-37(26-24-36)49-34-50(58-56(57-49)38-15-5-2-6-16-38)43-30-41(39-27-28-52-48(32-39)45-19-9-11-21-51(45)59-52)29-42(31-43)47-33-40-17-7-8-18-44(40)54-46-20-10-12-22-53(46)60-55(47)54/h1-34H
InChIKeyPNEJUFPTHNBQKX-UHFFFAOYSA-N
MW782.97 g/mol
LogP15.90
Rot. Bonds6

About 4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 129085984) has the molecular formula C56H34N2OS and a molecular weight of 782.97 g/mol. Its IUPAC name is 4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID129085984
Molecular FormulaC56H34N2OS
Molecular Weight782.97 g/mol
Exact Mass782.24
IUPAC Name4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5cc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C56H34N2OS/c1-3-13-35(14-4-1)36-23-25-37(26-24-36)49-34-50(58-56(57-49)38-15-5-2-6-16-38)43-30-41(39-27-28-52-48(32-39)45-19-9-11-21-51(45)59-52)29-42(31-43)47-33-40-17-7-8-18-44(40)54-46-20-10-12-22-53(46)60-55(47)54/h1-34H
InChIKeyPNEJUFPTHNBQKX-UHFFFAOYSA-N
XLogP15.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 129085984) is 4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5cc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is PNEJUFPTHNBQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2OS/c1-3-13-35(14-4-1)36-23-25-37(26-24-36)49-34-50(58-56(57-49)38-15-5-2-6-16-38)43-30-41(39-27-28-52-48(32-39)45-19-9-11-21-51(45)59-52)29-42(31-43)47-33-40-17-7-8-18-44(40)54-46-20-10-12-22-53(46)60-55(47)54/h1-34H.
What are the key properties of 4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 782.97 g/mol, XLogP of 15.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 129085984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).